| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1)Cl)N(C)C(=O)Nc2nncs2 |
| Molar mass | 296.04986 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.34843 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.263621 |
| InChI | InChI=1/C12H13ClN4OS/c1-8(9-3-5-10(13)6-4-9)17(2)12(18)15-11-16-14-7-19-11/h3-8H,1-2H3,(H,15,16,18)/t8-/m1/s1/f/h15H |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1611.362246 |
| Input SMILES | Clc1ccc(cc1)[C@H](N(C(=O)Nc1nncs1)C)C |
| Number of orbitals | 319 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C12H13ClN4OS/c1-8(9-3-5-10(13)6-4-9)17(2)12(18)15-11-16-14-7-19-11/h3-8H,1-2H3,(H,15,16,18)/t8-/m1/s1 |
| Total Energy | -1611.345435 |
| Entropy | 2.213047D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1611.344491 |
| Standard InChI Key | InChIKey=CRXYDQWZTXMYCU-MRVPVSSYSA-N |
| Final Isomeric SMILES | C[C@H]([C]1[CH][CH][C](Cl)[CH][CH]1)N(C)C(=O)Nc2scnn2 |
| SMILES | O=C(N([C@@H]([C]1[CH][CH][C]([CH][CH]1)Cl)C)C)N[C]1=[N][N]=CS1 |
| Gibbs energy | -1611.410473 |
| Thermal correction to Energy | 0.280432 |
| Thermal correction to Enthalpy | 0.281376 |
| Thermal correction to Gibbs energy | 0.215394 |
