| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc(c(s1)NC(=O)c2ccco2)[C@H](c3ccc(cc3)SC)Nc4cccc([nH+]4)C |
| Molar mass | 464.14665 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.15574 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.502561 |
| InChI | InChI=1/C25H26N3O2S2/c1-4-18-15-20(25(32-18)28-24(29)21-8-6-14-30-21)23(17-10-12-19(31-3)13-11-17)27-22-9-5-7-16(2)26-22/h5-15,23,26-27H,4H2,1-3H3,(H,28,29)/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2069.255714 |
| Input SMILES | CCc1sc(c(c1)[C@H](c1ccc(cc1)SC)Nc1cccc([nH+]1)C)NC(=O)c1ccco1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H26N3O2S2/c1-4-18-15-20(25(32-18)28-24(29)21-8-6-14-30-21)23(17-10-12-19(31-3)13-11-17)27-22-9-5-7-16(2)26-22/h5-15,23,26-27H,4H2,1-3H3,(H,28,29)/t23-/m0/s1 |
| Total Energy | -2069.226429 |
| Entropy | 3.210431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2069.225485 |
| Standard InChI Key | InChIKey=DQPHZRLYMDPEKM-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCc1sc(NC(=O)c2occc2)c(c1)[C@@H](N[C]3[CH][CH]C=C(C)N3)[C]4[CH][CH][C]([CH][CH]4)SC |
| SMILES | CC[C]1=[CH][C](=C(S1)NC(=O)C1=[CH][CH]=CO1)[C@H]([C]1[CH][CH][C]([CH][CH]1)SC)[NH][C]1[CH][CH][CH]=C(N1)C |
| Gibbs energy | -2069.321204 |
| Thermal correction to Energy | 0.531846 |
| Thermal correction to Enthalpy | 0.53279 |
| Thermal correction to Gibbs energy | 0.437072 |
