| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c3ccc(c(=O)n3C2)NC(=O)Nc4ccc(cc4)Cl |
| Molar mass | 456.19282 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69127 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.546705 |
| InChI | InChI=1/C24H29ClN4O3/c1-24(2,3)11-21(30)28-12-15-10-16(14-28)20-9-8-19(22(31)29(20)13-15)27-23(32)26-18-6-4-17(25)5-7-18/h4-9,15-16H,10-14H2,1-3H3,(H2,26,27,32)/t15-,16+/m0/s1/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1827.122846 |
| Input SMILES | O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C1)C(=O)CC(C)(C)C)Nc1ccc(cc1)Cl |
| Number of orbitals | 542 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C24H29ClN4O3/c1-24(2,3)11-21(30)28-12-15-10-16(14-28)20-9-8-19(22(31)29(20)13-15)27-23(32)26-18-6-4-17(25)5-7-18/h4-9,15-16H,10-14H2,1-3H3,(H2,26,27,32)/t15-,16+/m0/s1 |
| Total Energy | -1827.095113 |
| Entropy | 3.084957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1827.094169 |
| Standard InChI Key | InChIKey=STGMWRKUTMSITC-JKSUJKDBSA-N |
| Final Isomeric SMILES | CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=C(NC(=O)N[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)N3C2 |
| SMILES | O=C(N[C]1=[CH][CH]=C2N([C]1=O)C[C@H]1C[C@@H]2CN(C1)C(=O)CC(C)(C)C)N[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1827.186147 |
| Thermal correction to Energy | 0.574438 |
| Thermal correction to Enthalpy | 0.575382 |
| Thermal correction to Gibbs energy | 0.483404 |
