| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1c2c(sc(n2)NC(=O)C[NH+](C)C)C[C@@]3([C@H]1[C@H]([C@H](CC3)[C@H](C)C(=O)NCC[NH+]4CCOCC4)O)C |
| Molar mass | 523.31923 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18488 |
| Number of basis functions | 634 |
| Zero Point Vibrational Energy | 0.775242 |
| InChI | InChI=1/C26H45N5O4S/c1-16(24(34)27-8-9-31-10-12-35-13-11-31)18-6-7-26(3)14-19-22(17(2)21(26)23(18)33)29-25(36-19)28-20(32)15-30(4)5/h16-18,21,23,30-31,33H,6-15H2,1-5H3,(H,27,34)(H,28,29,32)/t16-,17-,18+,21+,23-,26+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -1978.776081 |
| Input SMILES | C[NH+](CC(=O)Nc1sc2c(n1)[C@@H](C)[C@H]1[C@](C2)(C)CC[C@@H]([C@@H]1O)[C@@H](C(=O)NCC[NH+]1CCOCC1)C)C |
| Number of orbitals | 634 |
| Number of virtual orbitals | 493 |
| Standard InChI | InChI=1S/C26H45N5O4S/c1-16(24(34)27-8-9-31-10-12-35-13-11-31)18-6-7-26(3)14-19-22(17(2)21(26)23(18)33)29-25(36-19)28-20(32)15-30(4)5/h16-18,21,23,30-31,33H,6-15H2,1-5H3,(H,27,34)(H,28,29,32)/t16-,17-,18+,21+,23-,26+/m0/s1 |
| Total Energy | -1978.741041 |
| Entropy | 3.571860D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.740097 |
| Standard InChI Key | InChIKey=MIFQYGBWJXFNIU-XEHQGFEHSA-N |
| Final Isomeric SMILES | C[C@@H]([C@H]1CC[C@]2(C)Cc3sc(NC(=O)C[NH](C)C)nc3[C@@H](C)[C@@H]2[C@H]1O)C(=O)NCC[NH]4CCOCC4 |
| SMILES | C[NH](CC(=O)Nc1sc2c(n1)[C@@H](C)[C@H]1[C@](C2)(C)CC[C@@H]([C@@H]1O)[C@@H](C(=O)NCC[NH]1CCOCC1)C)C |
| Gibbs energy | -1978.846592 |
| Thermal correction to Energy | 0.810281 |
| Thermal correction to Enthalpy | 0.811225 |
| Thermal correction to Gibbs energy | 0.70473 |
