| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)sc(n2)N(C[C@@H]3CCCO3)C(=O)[C@@H]4CCCN(C4)S(=O)(=O)c5ccc(cc5)C |
| Molar mass | 527.19125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85345 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.614729 |
| InChI | InChI=1/C27H33N3O4S2/c1-3-20-10-13-24-25(16-20)35-27(28-24)30(18-22-7-5-15-34-22)26(31)21-6-4-14-29(17-21)36(32,33)23-11-8-19(2)9-12-23/h8-13,16,21-22H,3-7,14-15,17-18H2,1-2H3/t21-,22+/m1/s1 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2298.82585 |
| Input SMILES | CCc1ccc2c(c1)sc(n2)N(C(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)C)C[C@@H]1CCCO1 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33N3O4S2/c1-3-20-10-13-24-25(16-20)35-27(28-24)30(18-22-7-5-15-34-22)26(31)21-6-4-14-29(17-21)36(32,33)23-11-8-19(2)9-12-23/h8-13,16,21-22H,3-7,14-15,17-18H2,1-2H3/t21-,22+/m1/s1 |
| Total Energy | -2298.793762 |
| Entropy | 3.452960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2298.792818 |
| Standard InChI Key | InChIKey=QRWVADIDUCKTOC-YADHBBJMSA-N |
| Final Isomeric SMILES | CCc1ccc2nc(sc2c1)N(C[C@@H]3CCCO3)C(=O)[C@@H]4CCCN(C4)[S](=O)(=O)c5ccc(C)cc5 |
| SMILES | CCc1ccc2c(c1)sc(n2)N(C(=O)[C@@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)C)C[C@@H]1CCCO1 |
| Gibbs energy | -2298.895768 |
| Thermal correction to Energy | 0.646817 |
| Thermal correction to Enthalpy | 0.647762 |
| Thermal correction to Gibbs energy | 0.544812 |
