| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NS(=O)(=O)c3ccc(NC(=O)CCN2CCC(Cc1ccccc1)CC2)cc3 |
| Molar mass | 401.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60611 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.495455 |
| InChI | InChI=1/C21H27N3O3S/c22-28(26,27)20-8-6-19(7-9-20)23-21(25)12-15-24-13-10-18(11-14-24)16-17-4-2-1-3-5-17/h1-9,18H,10-16H2,(H,23,25)(H2,22,26,27)/f/h23H,22H2 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1595.859608 |
| Input SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)N)CCN1CCC(CC1)Cc1ccccc1 |
| Number of orbitals | 478 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H27N3O3S/c22-28(26,27)20-8-6-19(7-9-20)23-21(25)12-15-24-13-10-18(11-14-24)16-17-4-2-1-3-5-17/h1-9,18H,10-16H2,(H,23,25)(H2,22,26,27) |
| Total Energy | -1595.834525 |
| Entropy | 2.955392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.833581 |
| Standard InChI Key | InChIKey=GYMZSAGPGBSTDC-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CCN2CCC(CC2)C[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)CCN1CC[C@H](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1595.921696 |
| Thermal correction to Energy | 0.520538 |
| Thermal correction to Enthalpy | 0.521482 |
| Thermal correction to Gibbs energy | 0.433367 |
