| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1C)sc(n2)N(C[C@@H]3CCCO3)C(=O)c4ccc(cc4)S(=O)(=O)N5CCC[C@@H](C5)C |
| Molar mass | 527.19125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14813 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.614019 |
| InChI | InChI=1/C27H33N3O4S2/c1-18-6-4-12-29(16-18)36(32,33)23-10-8-21(9-11-23)26(31)30(17-22-7-5-13-34-22)27-28-24-14-19(2)20(3)15-25(24)35-27/h8-11,14-15,18,22H,4-7,12-13,16-17H2,1-3H3/t18-,22-/m0/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2298.825104 |
| Input SMILES | C[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N(c1sc2c(n1)cc(c(c2)C)C)C[C@@H]1CCCO1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33N3O4S2/c1-18-6-4-12-29(16-18)36(32,33)23-10-8-21(9-11-23)26(31)30(17-22-7-5-13-34-22)27-28-24-14-19(2)20(3)15-25(24)35-27/h8-11,14-15,18,22H,4-7,12-13,16-17H2,1-3H3/t18-,22-/m0/s1 |
| Total Energy | -2298.79322 |
| Entropy | 3.369076D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2298.792275 |
| Standard InChI Key | InChIKey=VEULATHKSKNKSA-AVRDEDQJSA-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)N5CCC[C@H](C)C5 |
| SMILES | C[C@H]1CCCN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N(C1=N[C]2[C]([CH][C]([C]([CH]2)C)C)S1)C[C@@H]1CCCO1 |
| Gibbs energy | -2298.892724 |
| Thermal correction to Energy | 0.645903 |
| Thermal correction to Enthalpy | 0.646847 |
| Thermal correction to Gibbs energy | 0.546399 |
