| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C(=O)C(=c2c1)NNc3ccc(cc3S(=O)(=O)Nc4ccc(cc4)Cl)[N+](=O)[O-] |
| Molar mass | 472.04824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.4964 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.366859 |
| InChI | InChI=1/C20H15ClN5O5S/c21-12-5-7-13(8-6-12)25-32(30,31)18-11-14(26(28)29)9-10-17(18)23-24-19-15-3-1-2-4-16(15)22-20(19)27/h1-11,23-24H,(H,22,27)(H,25,30,31)/f/h22,25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2268.844792 |
| Input SMILES | Clc1ccc(cc1)NS(=O)(=O)c1cc(ccc1NNC1=c2ccccc2=[NH+]C1=O)[N+](=O)[O-] |
| Number of orbitals | 518 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C20H15ClN5O5S/c21-12-5-7-13(8-6-12)25-32(30,31)18-11-14(26(28)29)9-10-17(18)23-24-19-15-3-1-2-4-16(15)22-20(19)27/h1-11,23-24H,(H,22,27)(H,25,30,31) |
| Total Energy | -2268.819644 |
| Entropy | 2.880027D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2268.818699 |
| Standard InChI Key | InChIKey=SZAXFQXDDKNAMJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](NN[C]2[C]3[CH][CH][CH][CH][C]3NC2=O)[C]([CH]1)[S]([O])(=O)N[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)N[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1N[NH][C]1[C]2[CH][CH][CH][CH][C]2NC1=O)[N]([O])[O] |
| Gibbs energy | -2268.904567 |
| Thermal correction to Energy | 0.392008 |
| Thermal correction to Enthalpy | 0.392952 |
| Thermal correction to Gibbs energy | 0.307085 |
