| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC[C@@H](C[NH+](CCOC)Cc1[nH]c(=O)c2c3c(sc2n1)CN(CC3)Cc4ccccc4)O |
| Molar mass | 515.2692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0118 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.694645 |
| InChI | InChI=1/C27H41N4O4S/c1-27(2,3)35-18-20(32)15-31(12-13-34-4)17-23-28-25(33)24-21-10-11-30(14-19-8-6-5-7-9-19)16-22(21)36-26(24)29-23/h5-9,20,24,26,31-32H,10-18H2,1-4H3,(H,28,29,33)/t20-,24-,26+/m1/s1/f/h28H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1959.012776 |
| Input SMILES | COCC[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCN(C3)Cc1ccccc1)C[C@H](COC(C)(C)C)O |
| Number of orbitals | 622 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C27H41N4O4S/c1-27(2,3)35-18-20(32)15-31(12-13-34-4)17-23-28-25(33)24-21-10-11-30(14-19-8-6-5-7-9-19)16-22(21)36-26(24)29-23/h5-9,20,24,26,31-32H,10-18H2,1-4H3,(H,28,29,33)/t20-,24-,26+/m1/s1 |
| Total Energy | -1958.97851 |
| Entropy | 3.613785D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1958.977566 |
| Standard InChI Key | InChIKey=ATNRIEBOVKDKMJ-ZOSUSCCZSA-N |
| Final Isomeric SMILES | COCC[NH](C[C@@H](O)COC(C)(C)C)CC1=N[C@H]2SC3=C(CCN(Cc4ccccc4)C3)[C@@H]2C(=O)N1 |
| SMILES | COCC[NH](CC1=N[C@@H]2[C@@H](C(=O)N1)C1=C(S2)CN(CC1)Cc1ccccc1)C[C@H](COC(C)(C)C)O |
| Gibbs energy | -1959.085311 |
| Thermal correction to Energy | 0.728911 |
| Thermal correction to Enthalpy | 0.729855 |
| Thermal correction to Gibbs energy | 0.62211 |
