| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(cc1)c2cs/c(=[NH+]\c3ccc(cc3)OCC)/n2Cc4ccccc4 |
| Molar mass | 542.34501 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.53237 |
| Number of basis functions | 652 |
| Zero Point Vibrational Energy | 0.852886 |
| InChI | InChI=1/C28H55N3O3S2/c1-4-30(5-2)36(32,33)26-18-12-23(13-19-26)27-21-35-28(31(27)20-22-10-8-7-9-11-22)29-24-14-16-25(17-15-24)34-6-3/h22-29,32-33H,4-21H2,1-3H3/t23-,24-,25-,26-,27-,28-/m1/s1 |
| Number of occupied orbitals | 148 |
| Energy at 0K | -2272.465175 |
| Input SMILES | CCOc1ccc(cc1)/[NH+]=c/1\scc(n1Cc1ccccc1)c1ccc(cc1)S(=O)(=O)N(CC)CC |
| Number of orbitals | 652 |
| Number of virtual orbitals | 504 |
| Standard InChI | InChI=1S/C28H55N3O3S2/c1-4-30(5-2)36(32,33)26-18-12-23(13-19-26)27-21-35-28(31(27)20-22-10-8-7-9-11-22)29-24-14-16-25(17-15-24)34-6-3/h22-29,32-33H,4-21H2,1-3H3/t23-,24-,25-,26-,27-,28-/m1/s1 |
| Total Energy | -2272.428495 |
| Entropy | 3.768271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2272.427551 |
| Standard InChI Key | InChIKey=ZDVSCQUBQPMPIC-BXZOIBFVSA-N |
| Final Isomeric SMILES | CCO[C@@H]1CC[C@H](CC1)N[C@H]2SC[C@H]([C@@H]3CC[C@H](CC3)[S](O)(O)N(CC)CC)N2CC4CCCCC4 |
| SMILES | CCO[C@@H]1CC[C@H](CC1)N[C@H]1SC[C@@H](N1CC1CCCCC1)[C@@H]1CC[C@H](CC1)S(N(CC)CC)(O)O |
| Gibbs energy | -2272.539902 |
| Thermal correction to Energy | 0.889566 |
| Thermal correction to Enthalpy | 0.89051 |
| Thermal correction to Gibbs energy | 0.778159 |
