| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=C([C@@H](NC1=O)c2ccc(cc2)C(C)C)C(=O)OCC)C[NH+]3CCCN(CC3)C(=O)C(C)C |
| Molar mass | 499.32843 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56936 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.747305 |
| InChI | InChI=1/C28H43N4O4/c1-7-32-23(18-30-14-9-15-31(17-16-30)26(33)20(5)6)24(27(34)36-8-2)25(29-28(32)35)22-12-10-21(11-13-22)19(3)4/h10-13,19-20,25,30H,7-9,14-18H2,1-6H3,(H,29,35)/t25-/m0/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1601.697736 |
| Input SMILES | CCOC(=O)C1=C(C[NH+]2CCCN(CC2)C(=O)C(C)C)N(CC)C(=O)N[C@H]1c1ccc(cc1)C(C)C |
| Number of orbitals | 626 |
| Number of virtual orbitals | 491 |
| Standard InChI | InChI=1S/C28H43N4O4/c1-7-32-23(18-30-14-9-15-31(17-16-30)26(33)20(5)6)24(27(34)36-8-2)25(29-28(32)35)22-12-10-21(11-13-22)19(3)4/h10-13,19-20,25,30H,7-9,14-18H2,1-6H3,(H,29,35)/t25-/m0/s1 |
| Total Energy | -1601.662361 |
| Entropy | 3.604092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1601.661417 |
| Standard InChI Key | InChIKey=OQDKUEWLBQUFJZ-VWLOTQADSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)C(C)C)N(CC)C(=O)N[C@H]1c3ccc(cc3)C(C)C |
| SMILES | CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)C(C)C)N(CC)C(=O)N[C@H]1c1ccc(cc1)C(C)C |
| Gibbs energy | -1601.768873 |
| Thermal correction to Energy | 0.782679 |
| Thermal correction to Enthalpy | 0.783623 |
| Thermal correction to Gibbs energy | 0.676167 |
