| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)O)C2=C[C@@H](N=N2)C(=O)Nc3ccc(cc3)S(=O)(=O)N[C@@H]4[C@@H](C(=NO4)C)C |
| Molar mass | 469.14199 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38052 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.470084 |
| InChI | InChI=1/C22H23N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,13,19,22,27-28H,1-3H3,(H,23,29)/t13-,19-,22+/m1/s1/f/h23H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1889.925091 |
| Input SMILES | O=C([C@@H]1N=NC(=C1)c1ccc(cc1O)C)Nc1ccc(cc1)S(=O)(=O)N[C@H]1ON=C([C@H]1C)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H23N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,13,19,22,27-28H,1-3H3,(H,23,29)/t13-,19-,22+/m1/s1 |
| Total Energy | -1889.896061 |
| Entropy | 3.302868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1889.895117 |
| Standard InChI Key | InChIKey=RIKLTDNEKQNYLX-PXROXKMBSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](O)[CH]1)C2=C[C@@H](N=N2)C(=O)N[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N[C@H]4ON=C(C)[C@H]4C |
| SMILES | O=C([C@@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][C]1O)C)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C@H]1ON=C([C@H]1C)C |
| Gibbs energy | -1889.993592 |
| Thermal correction to Energy | 0.499113 |
| Thermal correction to Enthalpy | 0.500058 |
| Thermal correction to Gibbs energy | 0.401583 |
