| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)N3CCOCC3)c4ccccc4)C(=O)N/N=C/c5ccccc5O |
| Molar mass | 483.21581 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76746 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.575279 |
| InChI | InChI=1/C29H29N3O4/c33-23-14-8-7-13-22(23)19-30-31-28(34)26-24(20-9-3-1-4-10-20)27(25(26)21-11-5-2-6-12-21)29(35)32-15-17-36-18-16-32/h1-14,19,24-27,33H,15-18H2,(H,31,34)/b30-19+/t24-,25-,26-,27-/m0/s1/f/h31H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1577.256838 |
| Input SMILES | O=C(C1[C@H](c2ccccc2)C([C@H]1c1ccccc1)C(=O)N1CCOCC1)N/N=C/c1ccccc1O |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H29N3O4/c33-23-14-8-7-13-22(23)19-30-31-28(34)26-24(20-9-3-1-4-10-20)27(25(26)21-11-5-2-6-12-21)29(35)32-15-17-36-18-16-32/h1-14,19,24-27,33H,15-18H2,(H,31,34)/b30-19+/t24-,25-,26-,27-/m0/s1 |
| Total Energy | -1577.227635 |
| Entropy | 3.226094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1577.226691 |
| Standard InChI Key | InChIKey=YDBBEGWEPITZGB-SOTNYECFSA-N |
| Final Isomeric SMILES | Oc1ccccc1/C=N/NC(=O)[C@@H]2[C@@H]([C@H]([C@H]2c3ccccc3)C(=O)N4CCOCC4)c5ccccc5 |
| SMILES | O=C([C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)N1CCOCC1)N/N=C/c1ccccc1O |
| Gibbs energy | -1577.322877 |
| Thermal correction to Energy | 0.604482 |
| Thermal correction to Enthalpy | 0.605426 |
| Thermal correction to Gibbs energy | 0.50924 |
