| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H]2CC(=O)Nc3c2c(=O)[nH]c(n3)SC |
| Molar mass | 315.10415 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01127 |
| Number of basis functions | 368 |
| Zero Point Vibrational Energy | 0.335447 |
| InChI | InChI=1/C16H17N3O2S/c1-3-9-4-6-10(7-5-9)11-8-12(20)17-14-13(11)15(21)19-16(18-14)22-2/h4-7,11H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1/f/h17,19H |
| Number of occupied orbitals | 83 |
| Energy at 0K | -1326.109627 |
| Input SMILES | CCc1ccc(cc1)[C@@H]1CC(=O)Nc2c1c(=O)[nH]c(n2)SC |
| Number of orbitals | 368 |
| Number of virtual orbitals | 285 |
| Standard InChI | InChI=1S/C16H17N3O2S/c1-3-9-4-6-10(7-5-9)11-8-12(20)17-14-13(11)15(21)19-16(18-14)22-2/h4-7,11H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1 |
| Total Energy | -1326.090691 |
| Entropy | 2.331880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1326.089747 |
| Standard InChI Key | InChIKey=MWMGTWRIMNUIEI-NSHDSACASA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=O)N[C]3[N][C](NC(=O)[C]23)SC |
| SMILES | CS[C]1[N][C]2[C]([C](=O)N1)[C@@H](CC(=O)N2)[C]1[CH][CH][C]([CH][CH]1)CC |
| Gibbs energy | -1326.159272 |
| Thermal correction to Energy | 0.354383 |
| Thermal correction to Enthalpy | 0.355327 |
| Thermal correction to Gibbs energy | 0.285802 |
