| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])OC |
| Molar mass | 407.0913 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57207 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.387127 |
| InChI | InChI=1/C18H19N2O7S/c1-3-4-11-19(15-8-6-5-7-14(15)18(21)22)28(25,26)13-9-10-17(27-2)16(12-13)20(23)24/h5-10,12H,3-4,11H2,1-2H3 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1722.571774 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OC)c1ccccc1C(=O)[O-] |
| Number of orbitals | 462 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C18H19N2O7S/c1-3-4-11-19(15-8-6-5-7-14(15)18(21)22)28(25,26)13-9-10-17(27-2)16(12-13)20(23)24/h5-10,12H,3-4,11H2,1-2H3 |
| Total Energy | -1722.546471 |
| Entropy | 2.885360D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1722.545526 |
| Standard InChI Key | InChIKey=XEQFKEKTYBGSNF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN([C]1[CH][CH][CH][CH][C]1C([O])=O)[S]([O])(=O)[C]2[CH][CH][C](OC)[C]([CH]2)N([O])[O] |
| SMILES | CCCCN([S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])OC)[C]1[CH][CH][CH][CH][C]1[C]([O])=O |
| Gibbs energy | -1722.631553 |
| Thermal correction to Energy | 0.41243 |
| Thermal correction to Enthalpy | 0.413374 |
| Thermal correction to Gibbs energy | 0.327348 |
