| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@H]2CC(=NN2C(=O)c3ccccc3)c4ccccc4[N-]S(=O)(=O)c5ccccc5 |
| Molar mass | 494.15384 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.25669 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.504526 |
| InChI | InChI=1/C29H24N3O3S/c1-21-12-8-9-17-24(21)28-20-27(30-32(28)29(33)22-13-4-2-5-14-22)25-18-10-11-19-26(25)31-36(34,35)23-15-6-3-7-16-23/h2-19,28H,20H2,1H3/t28-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1897.062587 |
| Input SMILES | O=C(N1N=C(C[C@@H]1c1ccccc1C)c1ccccc1[N-]S(=O)(=O)c1ccccc1)c1ccccc1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C29H24N3O3S/c1-21-12-8-9-17-24(21)28-20-27(30-32(28)29(33)22-13-4-2-5-14-22)25-18-10-11-19-26(25)31-36(34,35)23-15-6-3-7-16-23/h2-19,28H,20H2,1H3/t28-/m1/s1 |
| Total Energy | -1897.034162 |
| Entropy | 3.175985D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1897.033217 |
| Standard InChI Key | InChIKey=RAAKAGJMSPVXNJ-MUUNZHRXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1[C@H]2CC(=NN2C(=O)[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][C]4[N][S]([O])([O])[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N1N=C(C[C@@H]1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1897.127909 |
| Thermal correction to Energy | 0.532951 |
| Thermal correction to Enthalpy | 0.533895 |
| Thermal correction to Gibbs energy | 0.439204 |
