| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cnc1)[N-]S(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccc(cc3)N4CCCC4=O |
| Molar mass | 471.07969 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.95084 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.413738 |
| InChI | InChI=1/C21H19N4O5S2/c26-21-4-2-14-25(21)18-7-11-20(12-8-18)31(27,28)23-16-5-9-19(10-6-16)32(29,30)24-17-3-1-13-22-15-17/h1,3,5-13,15,23H,2,4,14H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2192.924887 |
| Input SMILES | O=C1CCCN1c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1cccnc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C21H19N4O5S2/c26-21-4-2-14-25(21)18-7-11-20(12-8-18)31(27,28)23-16-5-9-19(10-6-16)32(29,30)24-17-3-1-13-22-15-17/h1,3,5-13,15,23H,2,4,14H2 |
| Total Energy | -2192.899322 |
| Entropy | 2.916250D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2192.898378 |
| Standard InChI Key | InChIKey=ANAOJAJFTIBCCS-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[CH][CH][CH][N][CH]1)[C]2[CH][CH][C]([CH][CH]2)N[S](=O)(=O)[C]3[CH][CH][C]([CH][CH]3)N4CCCC4=O |
| SMILES | O=C1CCCN1[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[CH][CH][CH][N][CH]1)([O])[O] |
| Gibbs energy | -2192.985326 |
| Thermal correction to Energy | 0.439304 |
| Thermal correction to Enthalpy | 0.440248 |
| Thermal correction to Gibbs energy | 0.353299 |
