| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1C(=O)[C@@H](N(C1=S)NC(=O)c2ccccc2)CC(=O)Nc3ccccc3Cl |
| Molar mass | 416.07099 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65645 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.368993 |
| InChI | InChI=1/C19H17ClN4O3S/c1-23-18(27)15(11-16(25)21-14-10-6-5-9-13(14)20)24(19(23)28)22-17(26)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,21,25)(H,22,26)/t15-/m0/s1/f/h21-22H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -2028.453782 |
| Input SMILES | O=C(Nc1ccccc1Cl)C[C@@H]1N(NC(=O)c2ccccc2)C(=S)N(C1=O)C |
| Number of orbitals | 462 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C19H17ClN4O3S/c1-23-18(27)15(11-16(25)21-14-10-6-5-9-13(14)20)24(19(23)28)22-17(26)12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,21,25)(H,22,26)/t15-/m0/s1 |
| Total Energy | -2028.429877 |
| Entropy | 2.866544D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2028.428933 |
| Standard InChI Key | InChIKey=MPFVGZRMOBKQSH-HNNXBMFYSA-N |
| Final Isomeric SMILES | CN1C(=O)[C@H](CC(=O)N[C]2[CH][CH][CH][CH][C]2Cl)N(NC(=O)[C]3[CH][CH][CH][CH][CH]3)C1=S |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1Cl)C[C@@H]1N(NC(=O)[C]2[CH][CH][CH][CH][CH]2)C(=S)N(C1=O)C |
| Gibbs energy | -2028.514399 |
| Thermal correction to Energy | 0.392898 |
| Thermal correction to Enthalpy | 0.393843 |
| Thermal correction to Gibbs energy | 0.308376 |
