| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)[C@H](CNc1ccc(cc1S(=O)(=O)Nc2ccccc2OC)[N+](=O)[O-])c3ccccc3 |
| Molar mass | 471.17022 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17181 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.526376 |
| InChI | InChI=1/C23H27N4O5S/c1-26(2)21(17-9-5-4-6-10-17)16-24-20-14-13-18(27(28)29)15-23(20)33(30,31)25-19-11-7-8-12-22(19)32-3/h4-15,21,24,26H,16H2,1-3H3,(H,25,30,31)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1875.359903 |
| Input SMILES | COc1ccccc1NS(=O)(=O)c1cc(ccc1NC[C@H](c1ccccc1)[NH+](C)C)[N+](=O)[O-] |
| Number of orbitals | 553 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H27N4O5S/c1-26(2)21(17-9-5-4-6-10-17)16-24-20-14-13-18(27(28)29)15-23(20)33(30,31)25-19-11-7-8-12-22(19)32-3/h4-15,21,24,26H,16H2,1-3H3,(H,25,30,31)/t21-/m1/s1 |
| Total Energy | -1875.330936 |
| Entropy | 3.158410D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1875.329991 |
| Standard InChI Key | InChIKey=KDPRRVQIVUZAJG-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N[S]([O])(=O)[C]2[CH][C]([CH][CH][C]2NC[C@H]([C]3[CH][CH][CH][CH][CH]3)[NH](C)C)N([O])[O] |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1N[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1NC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH](C)C)[N]([O])[O] |
| Gibbs energy | -1875.424159 |
| Thermal correction to Energy | 0.555343 |
| Thermal correction to Enthalpy | 0.556287 |
| Thermal correction to Gibbs energy | 0.46212 |
