| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)c2nnc(n2N)SCC(=O)NCc3ccc(cc3)Cl |
| Molar mass | 429.13901 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25808 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.458586 |
| InChI | InChI=1/C21H24ClN5OS/c1-21(2,3)16-8-6-15(7-9-16)19-25-26-20(27(19)23)29-13-18(28)24-12-14-4-10-17(22)11-5-14/h4-11H,12-13,23H2,1-3H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2012.81682 |
| Input SMILES | O=C(NCc1ccc(cc1)Cl)CSc1nnc(n1N)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 491 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C21H24ClN5OS/c1-21(2,3)16-8-6-15(7-9-16)19-25-26-20(27(19)23)29-13-18(28)24-12-14-4-10-17(22)11-5-14/h4-11H,12-13,23H2,1-3H3,(H,24,28) |
| Total Energy | -2012.790558 |
| Entropy | 2.994868D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2012.789614 |
| Standard InChI Key | InChIKey=XLYPVPNTVRHDJT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C2=N[N][C](SCC(=O)NC[C]3[CH][CH][C](Cl)[CH][CH]3)N2N |
| SMILES | O=C(NC[C]1[CH][CH][C]([CH][CH]1)Cl)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -2012.878906 |
| Thermal correction to Energy | 0.484848 |
| Thermal correction to Enthalpy | 0.485792 |
| Thermal correction to Gibbs energy | 0.396501 |
