| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)N(C[C@@H]3CCCO3)c4nc5ccccc5s4 |
| Molar mass | 521.1443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58025 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.540211 |
| InChI | InChI=1/C27H27N3O4S2/c1-29(18-20-8-3-2-4-9-20)36(32,33)23-15-13-21(14-16-23)26(31)30(19-22-10-7-17-34-22)27-28-24-11-5-6-12-25(24)35-27/h2-6,8-9,11-16,22H,7,10,17-19H2,1H3/t22-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2295.372844 |
| Input SMILES | O=C(N(c1nc2c(s1)cccc2)C[C@@H]1CCCO1)c1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C27H27N3O4S2/c1-29(18-20-8-3-2-4-9-20)36(32,33)23-15-13-21(14-16-23)26(31)30(19-22-10-7-17-34-22)27-28-24-11-5-6-12-25(24)35-27/h2-6,8-9,11-16,22H,7,10,17-19H2,1H3/t22-/m0/s1 |
| Total Energy | -2295.342481 |
| Entropy | 3.373000D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2295.341537 |
| Standard InChI Key | InChIKey=BTEDVKIETKOVCR-QFIPXVFZSA-N |
| Final Isomeric SMILES | CN(Cc1ccccc1)[S](=O)(=O)c2ccc(cc2)C(=O)N(C[C@@H]3CCCO3)c4sc5ccccc5n4 |
| SMILES | O=C(N(c1nc2c(s1)cccc2)C[C@@H]1CCCO1)c1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C |
| Gibbs energy | -2295.442103 |
| Thermal correction to Energy | 0.570574 |
| Thermal correction to Enthalpy | 0.571518 |
| Thermal correction to Gibbs energy | 0.470952 |
