| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)CS[C@@H]2NN[C@@H](N2N)[C@@H]3C=C(N=N3)c4ccc(cc4)Cl |
| Molar mass | 457.14516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87221 |
| Number of basis functions | 521 |
| Zero Point Vibrational Energy | 0.473614 |
| InChI | InChI=1/C21H24ClN7OS/c1-12-3-8-16(13(2)9-12)24-19(30)11-31-21-28-27-20(29(21)23)18-10-17(25-26-18)14-4-6-15(22)7-5-14/h3-10,18,20-21,27-28H,11,23H2,1-2H3,(H,24,30)/t18-,20-,21+/m0/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2121.606613 |
| Input SMILES | O=C(Nc1ccc(cc1C)C)CS[C@@H]1NN[C@@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)Cl |
| Number of orbitals | 521 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C21H24ClN7OS/c1-12-3-8-16(13(2)9-12)24-19(30)11-31-21-28-27-20(29(21)23)18-10-17(25-26-18)14-4-6-15(22)7-5-14/h3-10,18,20-21,27-28H,11,23H2,1-2H3,(H,24,30)/t18-,20-,21+/m0/s1 |
| Total Energy | -2121.5789 |
| Entropy | 3.142646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2121.577956 |
| Standard InChI Key | InChIKey=DSZBFOVRECIAPL-SESVDKBCSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)CS[C@@H]2NN[C@H]([C@@H]3C=C(N=N3)[C]4[CH][CH][C](Cl)[CH][CH]4)N2N)[C](C)[CH]1 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1C)C)CS[C@@H]1NN[C@@H](N1N)[C@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2121.671654 |
| Thermal correction to Energy | 0.501327 |
| Thermal correction to Enthalpy | 0.502271 |
| Thermal correction to Gibbs energy | 0.408573 |
