| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)S(=O)(=O)[N-]c2c(nc3ccccc3n2)Nc4ccc(cc4)Oc5ccccc5 |
| Molar mass | 497.12835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57017 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.466989 |
| InChI | InChI=1/C27H21N4O4S/c1-34-20-15-17-23(18-16-20)36(32,33)31-27-26(29-24-9-5-6-10-25(24)30-27)28-19-11-13-22(14-12-19)35-21-7-3-2-4-8-21/h2-18H,1H3,(H,28,29)/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1948.939081 |
| Input SMILES | COc1ccc(cc1)S(=O)(=O)[N-]c1nc2ccccc2nc1Nc1ccc(cc1)Oc1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C27H21N4O4S/c1-34-20-15-17-23(18-16-20)36(32,33)31-27-26(29-24-9-5-6-10-25(24)30-27)28-19-11-13-22(14-12-19)35-21-7-3-2-4-8-21/h2-18H,1H3,(H,28,29) |
| Total Energy | -1948.911299 |
| Entropy | 3.157069D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1948.910355 |
| Standard InChI Key | InChIKey=ITKJXJKXSLIFHH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S]([O])([O])[N][C]2[N][C]3[CH][CH][CH][CH][C]3[N][C]2N[C]4[CH][CH][C]([CH][CH]4)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[N][C]2[CH][CH][CH][CH][C]2[N][C]1N[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][CH][CH][CH]1)([O])[O] |
| Gibbs energy | -1949.004483 |
| Thermal correction to Energy | 0.494771 |
| Thermal correction to Enthalpy | 0.495715 |
| Thermal correction to Gibbs energy | 0.401588 |
