| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)n2ccnc2SCC(=O)NNC(=O)c3ccccn3 |
| Molar mass | 395.1416 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33507 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.419118 |
| InChI | InChI=1/C20H21N5O2S/c1-14(2)15-6-8-16(9-7-15)25-12-11-22-20(25)28-13-18(26)23-24-19(27)17-5-3-4-10-21-17/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1588.660106 |
| Input SMILES | O=C(CSc1nccn1c1ccc(cc1)C(C)C)NNC(=O)c1ccccn1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C20H21N5O2S/c1-14(2)15-6-8-16(9-7-15)25-12-11-22-20(25)28-13-18(26)23-24-19(27)17-5-3-4-10-21-17/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,27) |
| Total Energy | -1588.635339 |
| Entropy | 2.926715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1588.634395 |
| Standard InChI Key | InChIKey=UMSFVYFKXYGPRC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)N2C=C[N][C]2SCC(=O)NNC(=O)[C]3[CH][CH][CH][CH][N]3 |
| SMILES | O=C(CS[C]1[N][CH]=C[N]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)NNC(=O)[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1588.721655 |
| Thermal correction to Energy | 0.443884 |
| Thermal correction to Enthalpy | 0.444829 |
| Thermal correction to Gibbs energy | 0.357569 |
