| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3[N+](=O)[O-])C |
| Molar mass | 475.08718 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01425 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.433952 |
| InChI | InChI=1/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2214.298454 |
| Input SMILES | Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 |
| Total Energy | -2214.270241 |
| Entropy | 3.110917D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2214.269296 |
| Standard InChI Key | InChIKey=RJSVIWBXQJLWKM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)N[S](=O)(=O)[C]3[CH][CH][CH][CH][C]3N([O])[O])[C](C)[CH]1 |
| SMILES | C[C]1[CH][C]([C]([C]([CH]1)C)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C |
| Gibbs energy | -2214.362048 |
| Thermal correction to Energy | 0.462166 |
| Thermal correction to Enthalpy | 0.46311 |
| Thermal correction to Gibbs energy | 0.370358 |
