| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=C[C@H](N=N2)[C@@H]3NN[C@@H]4N3N=C(CS4)c5ccc(c(c5)Cl)Cl |
| Molar mass | 430.05342 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60854 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.356952 |
| InChI | InChI=1/C19H16Cl2N6S/c20-13-7-6-12(8-14(13)21)17-10-28-19-25-24-18(27(19)26-17)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-9,16,18-19,24-25H,10H2/t16-,18+,19+/m0/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2371.461954 |
| Input SMILES | Clc1ccc(cc1Cl)C1=NN2[C@H](SC1)NN[C@H]2[C@H]1N=NC(=C1)c1ccccc1 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H16Cl2N6S/c20-13-7-6-12(8-14(13)21)17-10-28-19-25-24-18(27(19)26-17)16-9-15(22-23-16)11-4-2-1-3-5-11/h1-9,16,18-19,24-25H,10H2/t16-,18+,19+/m0/s1 |
| Total Energy | -2371.440167 |
| Entropy | 2.641456D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2371.439223 |
| Standard InChI Key | InChIKey=ZHIIRCYFDQSHBQ-QXAKKESOSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][C]1Cl)C2=NN3[C@@H](NN[C@H]3[C@@H]4C=C(N=N4)[C]5[CH][CH][CH][CH][CH]5)SC2 |
| SMILES | Cl[C]1[CH][CH][C]([CH][C]1Cl)C1=NN2[C@H](SC1)NN[C@H]2[C@H]1N=NC(=C1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2371.517978 |
| Thermal correction to Energy | 0.378738 |
| Thermal correction to Enthalpy | 0.379683 |
| Thermal correction to Gibbs energy | 0.300928 |
