| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[NH+](C1)C(C)(C)CNC(=O)Nc2ccccc2CC(=O)N(C)C |
| Molar mass | 375.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.1604 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.595937 |
| InChI | InChI=1/C21H35N4O2/c1-16-9-8-12-25(14-16)21(2,3)15-22-20(27)23-18-11-7-6-10-17(18)13-19(26)24(4)5/h6-7,10-11,16,25H,8-9,12-15H2,1-5H3,(H2,22,23,27)/t16-/m1/s1/f/h22-23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1182.422662 |
| Input SMILES | C[C@@H]1CCC[NH+](C1)C(CNC(=O)Nc1ccccc1CC(=O)N(C)C)(C)C |
| Number of orbitals | 475 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C21H35N4O2/c1-16-9-8-12-25(14-16)21(2,3)15-22-20(27)23-18-11-7-6-10-17(18)13-19(26)24(4)5/h6-7,10-11,16,25H,8-9,12-15H2,1-5H3,(H2,22,23,27)/t16-/m1/s1 |
| Total Energy | -1182.396202 |
| Entropy | 2.883213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1182.395258 |
| Standard InChI Key | InChIKey=GANSXVCHVVXBIN-MRXNPFEDSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[NH](C1)C(C)(C)CN[C]([O])N[C]2[CH][CH][CH][CH][C]2C[C]([O])N(C)C |
| SMILES | C[C@@H]1CCC[NH](C1)C(CN[C]([NH][C]1[CH][CH][CH][CH][C]1C[C]([N](C)C)[O])[O])(C)C |
| Gibbs energy | -1182.481221 |
| Thermal correction to Energy | 0.622397 |
| Thermal correction to Enthalpy | 0.623341 |
| Thermal correction to Gibbs energy | 0.537379 |
