| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)N)S[C@H](C[N+](=O)[O-])c2ccc(cc2)[C@@H](C[N+](=O)[O-])Sc3ccccc3N |
| Molar mass | 470.10825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74787 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.451011 |
| InChI | InChI=1/C22H22N4O4S2/c23-17-5-1-3-7-19(17)31-21(13-25(27)28)15-9-11-16(12-10-15)22(14-26(29)30)32-20-8-4-2-6-18(20)24/h1-12,21-22H,13-14,23-24H2/t21-,22-/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2157.491327 |
| Input SMILES | [O-][N+](=O)C[C@H](c1ccc(cc1)[C@H](Sc1ccccc1N)C[N+](=O)[O-])Sc1ccccc1N |
| Number of orbitals | 532 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H22N4O4S2/c23-17-5-1-3-7-19(17)31-21(13-25(27)28)15-9-11-16(12-10-15)22(14-26(29)30)32-20-8-4-2-6-18(20)24/h1-12,21-22H,13-14,23-24H2/t21-,22-/m1/s1 |
| Total Energy | -2157.462913 |
| Entropy | 3.206037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2157.461969 |
| Standard InChI Key | InChIKey=MOFMVNPNHQYOEK-FGZHOGPDSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][CH][CH][C]1S[C@H](CN([O])[O])[C]2[CH][CH][C]([CH][CH]2)[C@@H](CN([O])[O])S[C]3[CH][CH][CH][CH][C]3N |
| SMILES | [O][N]([O])C[C@H]([C]1[CH][CH][C]([CH][CH]1)[C@H](S[C]1[CH][CH][CH][CH][C]1N)C[N]([O])[O])S[C]1[CH][CH][CH][CH][C]1N |
| Gibbs energy | -2157.557557 |
| Thermal correction to Energy | 0.479426 |
| Thermal correction to Enthalpy | 0.48037 |
| Thermal correction to Gibbs energy | 0.384782 |
