| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)S(=O)(=O)[N-]c2ccc(c(c2)C(=O)[O-])N3CCN(CC3)CC(=O)N4CCCC4 |
| Molar mass | 476.11881 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.11248 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.473699 |
| InChI | InChI=1/C21H24N4O5S2/c26-19(25-7-1-2-8-25)15-23-9-11-24(12-10-23)18-6-5-16(14-17(18)21(27)28)22-32(29,30)20-4-3-13-31-20/h3-6,13-14H,1-2,7-12,15H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2195.728283 |
| Input SMILES | O=C(N1CCCC1)CN1CCN(CC1)c1ccc(cc1C(=O)[O-])[N-]S(=O)(=O)c1cccs1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H24N4O5S2/c26-19(25-7-1-2-8-25)15-23-9-11-24(12-10-23)18-6-5-16(14-17(18)21(27)28)22-32(29,30)20-4-3-13-31-20/h3-6,13-14H,1-2,7-12,15H2 |
| Total Energy | -2195.700473 |
| Entropy | 3.173403D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2195.699529 |
| Standard InChI Key | InChIKey=MXZJFFWFIIIVLP-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)[C]1[CH][C]([CH][CH][C]1N2CCN(CC2)CC(=O)N3CCCC3)[N][S]([O])([O])c4sccc4 |
| SMILES | O=C(N1CCCC1)CN1CCN(CC1)[C]1[CH][CH][C]([CH][C]1[C]([O])=O)[N][S]([O])([O])C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2195.794144 |
| Thermal correction to Energy | 0.501509 |
| Thermal correction to Enthalpy | 0.502453 |
| Thermal correction to Gibbs energy | 0.407837 |
