| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)c1ccc(cc1)NC(=O)CSc2nnc(n2[C@H](C(C)C)C(=O)[O-])c3cccs3 |
| Molar mass | 471.15246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5612 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.510141 |
| InChI | InChI=1/C23H27N4O3S2/c1-5-15(4)16-8-10-17(11-9-16)24-19(28)13-32-23-26-25-21(18-7-6-12-31-18)27(23)20(14(2)3)22(29)30/h6-12,14-15,20H,5,13H2,1-4H3,(H,24,28)/t15-,20-/m1/s1/f/h24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2123.652633 |
| Input SMILES | CC[C@H](c1ccc(cc1)NC(=O)CSc1nnc(n1[C@@H](C(=O)[O-])C(C)C)c1cccs1)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H27N4O3S2/c1-5-15(4)16-8-10-17(11-9-16)24-19(28)13-32-23-26-25-21(18-7-6-12-31-18)27(23)20(14(2)3)22(29)30/h6-12,14-15,20H,5,13H2,1-4H3,(H,24,28)/t15-,20-/m1/s1 |
| Total Energy | -2123.622696 |
| Entropy | 3.219889D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2123.621752 |
| Standard InChI Key | InChIKey=GPLNOLDBCLAZER-FOIQADDNSA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N][N][C](N2[C@@H]([C]([O])[O])C(C)C)c3sccc3 |
| SMILES | CC[C@H]([C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)CS[C]1[N][N][C]([N]1[C@@H]([C]([O])[O])C(C)C)C1=[CH][CH]=[CH]S1)C |
| Gibbs energy | -2123.717753 |
| Thermal correction to Energy | 0.540078 |
| Thermal correction to Enthalpy | 0.541022 |
| Thermal correction to Gibbs energy | 0.445021 |
