| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1c(cc(cc1Cl)C(=O)Nc2nnns2)Cl |
| Molar mass | 360.02145 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45862 |
| Number of basis functions | 370 |
| Zero Point Vibrational Energy | 0.287315 |
| InChI | InChI=1/C13H14Cl2N4O2S/c1-2-3-4-5-21-11-9(14)6-8(7-10(11)15)12(20)16-13-17-18-19-22-13/h6-7H,2-5H2,1H3,(H,16,17,19,20)/f/h16H |
| Number of occupied orbitals | 93 |
| Energy at 0K | -2184.086144 |
| Input SMILES | CCCCCOc1c(Cl)cc(cc1Cl)C(=O)Nc1nnns1 |
| Number of orbitals | 370 |
| Number of virtual orbitals | 277 |
| Standard InChI | InChI=1S/C13H14Cl2N4O2S/c1-2-3-4-5-21-11-9(14)6-8(7-10(11)15)12(20)16-13-17-18-19-22-13/h6-7H,2-5H2,1H3,(H,16,17,19,20) |
| Total Energy | -2184.06544 |
| Entropy | 2.545967D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2184.064496 |
| Standard InChI Key | InChIKey=VRDVBSTWKVVBDM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCCO[C]1[C](Cl)[CH][C]([CH][C]1Cl)C(=O)N[C]2[N]N=NS2 |
| SMILES | CCCCCO[C]1[C]([CH][C]([CH][C]1Cl)C(=O)N[C]1SN=[N][N]1)Cl |
| Gibbs energy | -2184.140404 |
| Thermal correction to Energy | 0.30802 |
| Thermal correction to Enthalpy | 0.308964 |
| Thermal correction to Gibbs energy | 0.233056 |
