| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)N(Cc1ccccc1)C(=O)CSc2nnc(n2N)c3ccc(cc3)Cl |
| Molar mass | 415.12336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07277 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.429995 |
| InChI | InChI=1/C20H22ClN5OS/c1-14(2)25(12-15-6-4-3-5-7-15)18(27)13-28-20-24-23-19(26(20)22)16-8-10-17(21)11-9-16/h3-11,14H,12-13,22H2,1-2H3 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1973.804046 |
| Input SMILES | Clc1ccc(cc1)c1nnc(n1N)SCC(=O)N(C(C)C)Cc1ccccc1 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H22ClN5OS/c1-14(2)25(12-15-6-4-3-5-7-15)18(27)13-28-20-24-23-19(26(20)22)16-8-10-17(21)11-9-16/h3-11,14H,12-13,22H2,1-2H3 |
| Total Energy | -1973.778893 |
| Entropy | 2.892403D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1973.777949 |
| Standard InChI Key | InChIKey=VDWDJYHXUSKRPD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)N(C[C]1[CH][CH][CH][CH][CH]1)C(=O)CS[C]2[N][N][C]([C]3[CH][CH][C](Cl)[CH][CH]3)N2N |
| SMILES | NN1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)Cl)SC[C]([N](C(C)C)C[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1973.864186 |
| Thermal correction to Energy | 0.455148 |
| Thermal correction to Enthalpy | 0.456092 |
| Thermal correction to Gibbs energy | 0.369855 |
