| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)SCCNC(=O)CN(c2cccc(c2)[N+](=O)[O-])S(=O)(=O)c3ccccc3 |
| Molar mass | 485.10791 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50079 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.467448 |
| InChI | InChI=1/C23H23N3O5S2/c1-18-10-12-21(13-11-18)32-15-14-24-23(27)17-25(19-6-5-7-20(16-19)26(28)29)33(30,31)22-8-3-2-4-9-22/h2-13,16H,14-15,17H2,1H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2216.403804 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-])NCCSc1ccc(cc1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C23H23N3O5S2/c1-18-10-12-21(13-11-18)32-15-14-24-23(27)17-25(19-6-5-7-20(16-19)26(28)29)33(30,31)22-8-3-2-4-9-22/h2-13,16H,14-15,17H2,1H3,(H,24,27) |
| Total Energy | -2216.375156 |
| Entropy | 3.283280D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2216.374212 |
| Standard InChI Key | InChIKey=LDKOYDBHOGAFGO-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)SCCNC(=O)CN([C]2[CH][CH][CH][C]([CH]2)N([O])[O])[S]([O])(=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(CN([S@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])NCCS[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2216.472103 |
| Thermal correction to Energy | 0.496097 |
| Thermal correction to Enthalpy | 0.497041 |
| Thermal correction to Gibbs energy | 0.399149 |
