| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Nc2[n+](c(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)CCN5CCOCC5 |
| Molar mass | 527.21506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70271 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.642562 |
| InChI | InChI=1/C27H35N4O3S2/c1-22-5-9-24(10-6-22)28-27-31(16-15-29-17-19-34-20-18-29)26(21-35-27)23-7-11-25(12-8-23)36(32,33)30-13-3-2-4-14-30/h5-12,21,28H,2-4,13-20H2,1H3 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2279.302827 |
| Input SMILES | Cc1ccc(cc1)Nc1scc([n+]1CCN1CCOCC1)c1ccc(cc1)S(=O)(=O)N1CCCCC1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H35N4O3S2/c1-22-5-9-24(10-6-22)28-27-31(16-15-29-17-19-34-20-18-29)26(21-35-27)23-7-11-25(12-8-23)36(32,33)30-13-3-2-4-14-30/h5-12,21,28H,2-4,13-20H2,1H3 |
| Total Energy | -2279.270878 |
| Entropy | 3.504310D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2279.269934 |
| Standard InChI Key | InChIKey=BAHMVAYKLSAOFD-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N[C]2SC=C([C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCCC4)N2CCN5CCOCC5 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[NH][C]1SC=C([N]1CCN1CCOCC1)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCCC1 |
| Gibbs energy | -2279.374415 |
| Thermal correction to Energy | 0.674511 |
| Thermal correction to Enthalpy | 0.675455 |
| Thermal correction to Gibbs energy | 0.570973 |
