| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)S(=O)(=O)/N=C\2/[C@H]([NH+]=c3ccccc3=N2)Nc4ccc(cc4Cl)Cl |
| Molar mass | 445.02928 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.17314 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.347983 |
| InChI | InChI=1/C20H15Cl2N4O2S/c21-13-10-11-16(15(22)12-13)23-19-20(25-18-9-5-4-8-17(18)24-19)26-29(27,28)14-6-2-1-3-7-14/h1-12,19,23-24H/t19-/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2449.399125 |
| Input SMILES | Clc1ccc(c(c1)Cl)N[C@H]1[NH+]=c2ccccc2=N/C/1=N\S(=O)(=O)c1ccccc1 |
| Number of orbitals | 477 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H15Cl2N4O2S/c21-13-10-11-16(15(22)12-13)23-19-20(25-18-9-5-4-8-17(18)24-19)26-29(27,28)14-6-2-1-3-7-14/h1-12,19,23-24H/t19-/m0/s1 |
| Total Energy | -2449.376164 |
| Entropy | 2.710984D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2449.37522 |
| Standard InChI Key | InChIKey=GOIRFCNGDVIWKX-IBGZPJMESA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C](N[C@H]2N[C]3C=CC=CC3=NC2=N[S](=O)(=O)[C]4[CH][CH][CH][CH][CH]4)[C](Cl)[CH]1 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)N[C@H]1[NH][C]2[CH]=CC=CC2=N/C/1=N\S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2449.456048 |
| Thermal correction to Energy | 0.370944 |
| Thermal correction to Enthalpy | 0.371888 |
| Thermal correction to Gibbs energy | 0.291061 |
