| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C(c1ccc(cc1)O)NNC(=O)c2c(n(nn2)c3c(non3)N)c4ccc(c(c4)Cl)Cl |
| Molar mass | 472.05659 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.91058 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.353529 |
| InChI | InChI=1/C19H14Cl2N8O3/c1-9(10-2-5-12(30)6-3-10)23-25-19(31)15-16(11-4-7-13(20)14(21)8-11)29(28-24-15)18-17(22)26-32-27-18/h2-8,23,30H,1H2,(H2,22,26)(H,25,31)/f/h25H,22H2 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2306.242876 |
| Input SMILES | Oc1ccc(cc1)C(=C)NNC(=O)c1nnn(c1c1ccc(c(c1)Cl)Cl)c1nonc1N |
| Number of orbitals | 516 |
| Number of virtual orbitals | 395 |
| Standard InChI | InChI=1S/C19H14Cl2N8O3/c1-9(10-2-5-12(30)6-3-10)23-25-19(31)15-16(11-4-7-13(20)14(21)8-11)29(28-24-15)18-17(22)26-32-27-18/h2-8,23,30H,1H2,(H2,22,26)(H,25,31) |
| Total Energy | -2306.216695 |
| Entropy | 2.992353D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2306.215751 |
| Standard InChI Key | InChIKey=FOOKQCKCFRNEID-UHFFFAOYSA-N |
| Final Isomeric SMILES | Nc1nonc1N2[N][N][C]([C]2[C]3[CH][CH][C](Cl)[C](Cl)[CH]3)C(=O)NNC(=C)[C]4[CH][CH][C](O)[CH][CH]4 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)C(=C)NNC(=O)[C]1[N][N][N]([C]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)c1nonc1N |
| Gibbs energy | -2306.304968 |
| Thermal correction to Energy | 0.379709 |
| Thermal correction to Enthalpy | 0.380653 |
| Thermal correction to Gibbs energy | 0.291436 |
