| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CC=C(O1)[C@@H](CNC(=O)C2=c3ccccc3=[NH+]C(=O)C2)N4CCOCC4 |
| Molar mass | 384.19233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.76442 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.488782 |
| InChI | InChI=1/C21H26N3O4/c1-14-6-7-19(28-14)18(24-8-10-27-11-9-24)13-22-21(26)16-12-20(25)23-17-5-3-2-4-15(16)17/h2-5,7,14,18H,6,8-13H2,1H3,(H,22,26)(H,23,25)/t14-,18+/m0/s1/f/h22-23H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1272.444228 |
| Input SMILES | C[C@H]1CC=C(O1)[C@H](N1CCOCC1)CNC(=O)C1=c2ccccc2=[NH+]C(=O)C1 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C21H26N3O4/c1-14-6-7-19(28-14)18(24-8-10-27-11-9-24)13-22-21(26)16-12-20(25)23-17-5-3-2-4-15(16)17/h2-5,7,14,18H,6,8-13H2,1H3,(H,22,26)(H,23,25)/t14-,18+/m0/s1 |
| Total Energy | -1272.420028 |
| Entropy | 2.828174D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1272.419084 |
| Standard InChI Key | InChIKey=KCLNJMBHQMKXLF-KBXCAEBGSA-N |
| Final Isomeric SMILES | C[C@H]1CC=C(O1)[C@@H](CNC(=O)[C]2CC(=O)N[C]3[CH][CH]C=C[C]23)N4CCOCC4 |
| SMILES | O=C1C[C]([C]2[C]([CH][CH][CH]=[CH]2)N1)[C]([NH]C[C@H](C1=CC[C@@H](O1)C)N1CCOCC1)=O |
| Gibbs energy | -1272.503406 |
| Thermal correction to Energy | 0.512981 |
| Thermal correction to Enthalpy | 0.513926 |
| Thermal correction to Gibbs energy | 0.429604 |
