| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2cccc(c2nc1)S(=O)(=O)[N-]c3cc(ccc3NCCO)[N+](=O)[O-] |
| Molar mass | 401.09197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.9239 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.367466 |
| InChI | InChI=1/C18H17N4O5S/c1-12-9-13-3-2-4-17(18(13)20-11-12)28(26,27)21-16-10-14(22(24)25)5-6-15(16)19-7-8-23/h2-6,9-11,19,23H,7-8H2,1H3 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1680.623518 |
| Input SMILES | OCCNc1ccc(cc1[N-]S(=O)(=O)c1cccc2c1ncc(c2)C)[N+](=O)[O-] |
| Number of orbitals | 458 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C18H17N4O5S/c1-12-9-13-3-2-4-17(18(13)20-11-12)28(26,27)21-16-10-14(22(24)25)5-6-15(16)19-7-8-23/h2-6,9-11,19,23H,7-8H2,1H3 |
| Total Energy | -1680.600631 |
| Entropy | 2.627872D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1680.599686 |
| Standard InChI Key | InChIKey=GHYSPUYTOKEVSS-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C[C]2C=CC=C([C]2[N][CH]1)[S]([O])([O])[N][C]3[CH][C]([CH][CH][C]3NCCO)N([O])[O] |
| SMILES | OCCN[C]1[CH][CH][C]([CH][C]1[N][S]([O])([O])[C]1=[CH][CH]=[CH][C]2[C]1[N][CH][C](=[CH]2)C)[N]([O])[O] |
| Gibbs energy | -1680.678036 |
| Thermal correction to Energy | 0.390353 |
| Thermal correction to Enthalpy | 0.391297 |
| Thermal correction to Gibbs energy | 0.312948 |
