| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NC(c2ccccc2)c3ccccc3 |
| Molar mass | 455.1753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93371 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.521166 |
| InChI | InChI=1/C23H27N4O4S/c1-26(2)16-15-24-32(30,31)20-13-14-21(22(17-20)27(28)29)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,23,25-26H,15-16H2,1-2H3,(H,24,30,31)/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1800.518088 |
| Input SMILES | C[NH+](CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NC(c1ccccc1)c1ccccc1)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H27N4O4S/c1-26(2)16-15-24-32(30,31)20-13-14-21(22(17-20)27(28)29)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,23,25-26H,15-16H2,1-2H3,(H,24,30,31) |
| Total Energy | -1800.489849 |
| Entropy | 3.178635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.488905 |
| Standard InChI Key | InChIKey=DYOXGDCHLAVWHM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH](C)CCN[S]([O])(=O)[C]1[CH][CH][C](NC([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)[C]([CH]1)N([O])[O] |
| SMILES | C[NH](CCN[S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])[NH]C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1800.583676 |
| Thermal correction to Energy | 0.549404 |
| Thermal correction to Enthalpy | 0.550348 |
| Thermal correction to Gibbs energy | 0.455577 |
