| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+]1CCc2c(sc(c2C(=O)OC)NC(=O)c3ccc(cc3)S(=O)(=O)N4C[C@@H](C[C@H](C4)C)C)C1 |
| Molar mass | 534.20964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.81208 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.653319 |
| InChI | InChI=1/C26H38N3O5S2/c1-5-11-28-12-10-21-22(16-28)35-25(23(21)26(31)34-4)27-24(30)19-6-8-20(9-7-19)36(32,33)29-14-17(2)13-18(3)15-29/h6-9,17-18,23,25,28H,5,10-16H2,1-4H3,(H,27,30)/t17-,18-,23-,25+/m1/s1/f/h27H |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2337.339604 |
| Input SMILES | CCC[NH+]1CCc2c(C1)sc(c2C(=O)OC)NC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@H](C)C[C@H](C1)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C26H38N3O5S2/c1-5-11-28-12-10-21-22(16-28)35-25(23(21)26(31)34-4)27-24(30)19-6-8-20(9-7-19)36(32,33)29-14-17(2)13-18(3)15-29/h6-9,17-18,23,25,28H,5,10-16H2,1-4H3,(H,27,30)/t17-,18-,23-,25+/m1/s1 |
| Total Energy | -2337.305703 |
| Entropy | 3.508938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2337.304759 |
| Standard InChI Key | InChIKey=MLIDOFOYOXDBJF-MEROFXMNSA-N |
| Final Isomeric SMILES | CCC[NH]1CCC2=C(C1)S[C@H](NC(=O)c3ccc(cc3)[S](=O)(=O)N4C[C@H](C)C[C@@H](C)C4)[C@@H]2C(=O)OC |
| SMILES | CCC[NH]1CCC2=C(C1)S[C@@H]([C@@H]2C(=O)OC)NC(=O)c1ccc(cc1)S(=O)(=O)N1C[C@H](C)C[C@H](C1)C |
| Gibbs energy | -2337.409378 |
| Thermal correction to Energy | 0.68722 |
| Thermal correction to Enthalpy | 0.688164 |
| Thermal correction to Gibbs energy | 0.583544 |
