| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1C)sc(n2)N(C[C@H]3CCCO3)C(=O)c4ccc(cc4)S(=O)(=O)N5CCCC[C@@H]5C |
| Molar mass | 527.19125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99194 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.614359 |
| InChI | InChI=1/C27H33N3O4S2/c1-18-15-24-25(16-19(18)2)35-27(28-24)29(17-22-8-6-14-34-22)26(31)21-9-11-23(12-10-21)36(32,33)30-13-5-4-7-20(30)3/h9-12,15-16,20,22H,4-8,13-14,17H2,1-3H3/t20-,22+/m0/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2298.808988 |
| Input SMILES | O=C(N(c1sc2c(n1)cc(c(c2)C)C)C[C@H]1CCCO1)c1ccc(cc1)S(=O)(=O)N1CCCC[C@@H]1C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33N3O4S2/c1-18-15-24-25(16-19(18)2)35-27(28-24)29(17-22-8-6-14-34-22)26(31)21-9-11-23(12-10-21)36(32,33)30-13-5-4-7-20(30)3/h9-12,15-16,20,22H,4-8,13-14,17H2,1-3H3/t20-,22+/m0/s1 |
| Total Energy | -2298.777284 |
| Entropy | 3.370854D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2298.77634 |
| Standard InChI Key | InChIKey=ZQPOYSNICONRHO-RBBKRZOGSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2SC(=N[C]2[CH][C]1C)N(C[C@H]3CCCO3)C(=O)[C]4[CH][CH][C]([CH][CH]4)[S](=O)(=O)N5CCCC[C@@H]5C |
| SMILES | O=C(N(C1=N[C]2[C]([CH][C]([C]([CH]2)C)C)S1)C[C@H]1CCCO1)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC[C@@H]1C |
| Gibbs energy | -2298.876842 |
| Thermal correction to Energy | 0.646064 |
| Thermal correction to Enthalpy | 0.647008 |
| Thermal correction to Gibbs energy | 0.546505 |
