| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1Oc2c(c(=O)n3cccc(c3n2)C)/C=C/4\C(=O)N(C(=S)S4)[C@@H](C)c5ccccc5 |
| Molar mass | 515.13374 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.8526 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.512405 |
| InChI | InChI=1/C28H32N3O3S2/c1-17-10-7-8-14-22(17)34-25-21(26(32)30-15-9-11-18(2)24(30)29-25)16-23-27(33)31(28(35)36-23)19(3)20-12-5-4-6-13-20/h4-10,12-16,18-19,21,24-25,28-30,35H,11H2,1-3H3/b23-16+/t18-,19+,21-,24-,25+,28-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2257.194303 |
| Input SMILES | Cc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C\1/SC(=S)N(C1=O)[C@H](c1ccccc1)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H32N3O3S2/c1-17-10-7-8-14-22(17)34-25-21(26(32)30-15-9-11-18(2)24(30)29-25)16-23-27(33)31(28(35)36-23)19(3)20-12-5-4-6-13-20/h4-10,12-16,18-19,21,24-25,28-30,35H,11H2,1-3H3/b23-16+/t18-,19+,21-,24-,25+,28-/m1/s1 |
| Total Energy | -2257.163622 |
| Entropy | 3.291967D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2257.162678 |
| Standard InChI Key | InChIKey=MQSXUBLBHHDDFO-NQGZFMRISA-N |
| Final Isomeric SMILES | C[C@@H]1CC=C[NH]2[C@H]1N[C@@H](Oc3ccccc3C)[C@@H](\C=C4\S[C@@H](S)N([C@@H](C)c5ccccc5)C4=O)C2=O |
| SMILES | O=C1[C@H](/C=C\2/S[C@H](N(C2=O)[C@H](c2ccccc2)C)S)[C@@H](N[C@@H]2[NH]1C=CC[C@H]2C)Oc1ccccc1C |
| Gibbs energy | -2257.260828 |
| Thermal correction to Energy | 0.543086 |
| Thermal correction to Enthalpy | 0.544031 |
| Thermal correction to Gibbs energy | 0.445881 |
