| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1C(=c2cc(ccc2=[NH+]1)OC)NC(=O)[C@H](C)[NH+]3CCC(CC3)C(=O)OCC |
| Molar mass | 447.23694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.73451 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.597778 |
| InChI | InChI=1/C23H33N3O6/c1-5-31-22(28)15-9-11-26(12-10-15)14(3)21(27)25-19-17-13-16(30-4)7-8-18(17)24-20(19)23(29)32-6-2/h7-8,13-15,20,24,26H,5-6,9-12H2,1-4H3,(H,25,27)/t14-,20-/m0/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1501.66486 |
| Input SMILES | CCOC(=O)C1CC[NH+](CC1)[C@H](C(=O)NC1=c2cc(OC)ccc2=[NH+][C@@H]1C(=O)OCC)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C23H33N3O6/c1-5-31-22(28)15-9-11-26(12-10-15)14(3)21(27)25-19-17-13-16(30-4)7-8-18(17)24-20(19)23(29)32-6-2/h7-8,13-15,20,24,26H,5-6,9-12H2,1-4H3,(H,25,27)/t14-,20-/m0/s1 |
| Total Energy | -1501.634015 |
| Entropy | 3.288781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1501.633071 |
| Standard InChI Key | InChIKey=JMIBVTMDDONIAP-XOBRGWDASA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CC[NH](CC1)[C@@H](C)C(=O)NC2=C3C=C(OC)C=C[C]3N[C@@H]2C(=O)OCC |
| SMILES | CCOC(=O)[C@@H]1CC[NH](CC1)[C@H](C(=O)NC1=[C]2[C]([NH][C@@H]1C(=O)OCC)[CH]=[CH][C](=C2)OC)C |
| Gibbs energy | -1501.731126 |
| Thermal correction to Energy | 0.628622 |
| Thermal correction to Enthalpy | 0.629566 |
| Thermal correction to Gibbs energy | 0.531512 |
