| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(F)(F)F)NC(=O)CS[C@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)c4ccc(cc4)F |
| Molar mass | 481.13079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6812 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.421191 |
| InChI | InChI=1/C20H19F4N7OS/c21-12-7-5-11(6-8-12)15-9-16(28-27-15)18-29-30-19(31(18)25)33-10-17(32)26-14-4-2-1-3-13(14)20(22,23)24/h1-9,16,18-19,29-30H,10,25H2,(H,26,32)/t16-,18+,19-/m0/s1/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2019.143347 |
| Input SMILES | O=C(Nc1ccccc1C(F)(F)F)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)F |
| Number of orbitals | 537 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C20H19F4N7OS/c21-12-7-5-11(6-8-12)15-9-16(28-27-15)18-29-30-19(31(18)25)33-10-17(32)26-14-4-2-1-3-13(14)20(22,23)24/h1-9,16,18-19,29-30H,10,25H2,(H,26,32)/t16-,18+,19-/m0/s1 |
| Total Energy | -2019.115805 |
| Entropy | 3.199765D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2019.114861 |
| Standard InChI Key | InChIKey=MVGDHLPHYPTZNG-UHOSZYNNSA-N |
| Final Isomeric SMILES | NN1[C@H](NN[C@H]1[C@@H]2C=C(N=N2)[C]3[CH][CH][C](F)[CH][CH]3)SCC(=O)N[C]4[CH][CH][CH][CH][C]4C(F)(F)F |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2019.210262 |
| Thermal correction to Energy | 0.448733 |
| Thermal correction to Enthalpy | 0.449677 |
| Thermal correction to Gibbs energy | 0.354276 |
