| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(nnc2SCC(=O)C3=[NH+]C=CC3)c4ccc(cc4)Cl |
| Molar mass | 409.08899 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.85313 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.379913 |
| InChI | InChI=1/C21H18ClN4OS/c1-14-5-2-3-7-18(14)26-20(15-8-10-16(22)11-9-15)24-25-21(26)28-13-19(27)17-6-4-12-23-17/h2-5,7-12,23H,6,13H2,1H3 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1954.721327 |
| Input SMILES | Clc1ccc(cc1)c1nnc(n1c1ccccc1C)SCC(=O)C1=[NH+]C=CC1 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C21H18ClN4OS/c1-14-5-2-3-7-18(14)26-20(15-8-10-16(22)11-9-15)24-25-21(26)28-13-19(27)17-6-4-12-23-17/h2-5,7-12,23H,6,13H2,1H3 |
| Total Energy | -1954.697644 |
| Entropy | 2.784471D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1954.6967 |
| Standard InChI Key | InChIKey=YAWDLFMZTNHBLL-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C]([N][N][C]2[C]3[CH][CH][C](Cl)[CH][CH]3)SCC(=O)[C]4CC=CN4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N][C]([N@]1[C]1[CH][CH][CH][CH][C]1C)SCC(=O)[C]1[NH]C=CC1 |
| Gibbs energy | -1954.779719 |
| Thermal correction to Energy | 0.403596 |
| Thermal correction to Enthalpy | 0.40454 |
| Thermal correction to Gibbs energy | 0.321521 |
