| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(n1)Nc2ccc(cc2)SC)C(=S)N |
| Molar mass | 289.07074 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70105 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.287782 |
| InChI | InChI=1/C14H16N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8,18H,15H2,1-2H3,(H,16,17)/f/h17H |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1496.987824 |
| Input SMILES | CSc1ccc(cc1)Nc1nc(C)ccc1C(=S)N |
| Number of orbitals | 323 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C14H16N3S2/c1-9-3-8-12(13(15)18)14(16-9)17-10-4-6-11(19-2)7-5-10/h3-8,18H,15H2,1-2H3,(H,16,17) |
| Total Energy | -1496.970127 |
| Entropy | 2.265806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1496.969183 |
| Standard InChI Key | InChIKey=GORBVGRORZSUNJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)N[C]2[N][C](C)[CH][CH][C]2[C](N)S |
| SMILES | CS[C]1[CH][CH][C]([CH][CH]1)N[C]1[N][C]([CH][CH][C]1[C](S)[NH2])C |
| Gibbs energy | -1497.036738 |
| Thermal correction to Energy | 0.305478 |
| Thermal correction to Enthalpy | 0.306422 |
| Thermal correction to Gibbs energy | 0.238867 |
