| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)N1CCN(CC1)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(C)C)C(=O)OCC |
| Molar mass | 499.31586 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51114 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.719301 |
| InChI | InChI=1/C27H41N5O4/c1-6-13-28-26(34)31-16-14-30(15-17-31)18-22-23(25(33)36-8-3)24(29-27(35)32(22)7-2)21-11-9-20(10-12-21)19(4)5/h9-12,19,24H,6-8,13-18H2,1-5H3,(H,28,34)(H,29,35)/t24-/m0/s1/f/h28-29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1617.353231 |
| Input SMILES | CCCNC(=O)N1CCN(CC1)CC1=C(C(=O)OCC)[C@@H](NC(=O)N1CC)c1ccc(cc1)C(C)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C27H41N5O4/c1-6-13-28-26(34)31-16-14-30(15-17-31)18-22-23(25(33)36-8-3)24(29-27(35)32(22)7-2)21-11-9-20(10-12-21)19(4)5/h9-12,19,24H,6-8,13-18H2,1-5H3,(H,28,34)(H,29,35)/t24-/m0/s1 |
| Total Energy | -1617.317584 |
| Entropy | 3.688412D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1617.31664 |
| Standard InChI Key | InChIKey=MOSLVVNETGMLRE-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCNC(=O)N1CCN(CC1)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(C)C)C(=O)OCC |
| SMILES | CCCNC(=O)N1CCN(CC1)CC1=C(C(=O)OCC)[C@@H](NC(=O)N1CC)c1ccc(cc1)C(C)C |
| Gibbs energy | -1617.42661 |
| Thermal correction to Energy | 0.754948 |
| Thermal correction to Enthalpy | 0.755892 |
| Thermal correction to Gibbs energy | 0.645921 |
