| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)S(=O)(=O)NCC2CCC(CC2)C(=O)NC3[NH+]=c4ccccc4=[NH+]3 |
| Molar mass | 444.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 2.11866 |
| Number of basis functions | 525 |
| Zero Point Vibrational Energy | 0.528172 |
| InChI | InChI=1/C22H28N4O4S/c1-30-17-10-12-18(13-11-17)31(28,29)23-14-15-6-8-16(9-7-15)21(27)26-22-24-19-4-2-3-5-20(19)25-22/h2-5,10-13,15-16,22,24-25H,6-9,14H2,1H3,(H,26,27)(H,23,28,29)/t15-,16-/f/h23,26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1762.971224 |
| Input SMILES | COc1ccc(cc1)S(=O)(=O)NCC1CCC(CC1)C(=O)NC1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 525 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C22H28N4O4S/c1-30-17-10-12-18(13-11-17)31(28,29)23-14-15-6-8-16(9-7-15)21(27)26-22-24-19-4-2-3-5-20(19)25-22/h2-5,10-13,15-16,22,24-25H,6-9,14H2,1H3,(H,26,27)(H,23,28,29)/t15-,16- |
| Total Energy | -1762.944339 |
| Entropy | 3.026866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1762.943394 |
| Standard InChI Key | InChIKey=UXYXKSLEAAEYLQ-WKILWMFISA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)NC[C@@H]2CC[C@H](CC2)C(=O)NC3N[C]4C=CC=C[C]4N3 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 |
| Gibbs energy | -1763.03364 |
| Thermal correction to Energy | 0.555057 |
| Thermal correction to Enthalpy | 0.556001 |
| Thermal correction to Gibbs energy | 0.465756 |
