| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2ccc(cc2)C3=NN([C@H](C3)c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)S(=O)(=O)N |
| Molar mass | 498.13618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.33942 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.481696 |
| InChI | InChI=1/C27H24N4O4S/c28-36(34,35)25-16-14-23(15-17-25)30-27(22-10-12-24(13-11-22)31(32)33)18-26(29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-17,27,32-33H,18H2,(H2,28,34,35)/t27-/m1/s1/f/h28H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1949.32874 |
| Input SMILES | [O-][N+](=O)c1ccc(cc1)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C27H24N4O4S/c28-36(34,35)25-16-14-23(15-17-25)30-27(22-10-12-24(13-11-22)31(32)33)18-26(29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-17,27,32-33H,18H2,(H2,28,34,35)/t27-/m1/s1 |
| Total Energy | -1949.300464 |
| Entropy | 3.192554D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1949.299519 |
| Standard InChI Key | InChIKey=GOEHSHFLLSKRRR-HHHXNRCGSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)c1ccc(cc1)N2N=C(C[C@@H]2c3ccc(cc3)N(O)O)c4ccc(cc4)c5ccccc5 |
| SMILES | ON(c1ccc(cc1)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)c1ccccc1)O |
| Gibbs energy | -1949.394705 |
| Thermal correction to Energy | 0.509972 |
| Thermal correction to Enthalpy | 0.510917 |
| Thermal correction to Gibbs energy | 0.415731 |
