| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)OC)NC(=O)NCC2CCN(CC2)C(=O)c3cc4ccccc4o3 |
| Molar mass | 437.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20147 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.523603 |
| InChI | InChI=1/C24H27N3O5/c1-30-18-7-8-19(21(14-18)31-2)26-24(29)25-15-16-9-11-27(12-10-16)23(28)22-13-17-5-3-4-6-20(17)32-22/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,25,26,29)/f/h25-26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1461.712873 |
| Input SMILES | COc1ccc(c(c1)OC)NC(=O)NCC1CCN(CC1)C(=O)c1cc2c(o1)cccc2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H27N3O5/c1-30-18-7-8-19(21(14-18)31-2)26-24(29)25-15-16-9-11-27(12-10-16)23(28)22-13-17-5-3-4-6-20(17)32-22/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,25,26,29) |
| Total Energy | -1461.685137 |
| Entropy | 3.139594D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1461.684193 |
| Standard InChI Key | InChIKey=PHCARZSBDFDYFO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](NC(=O)NCC2CCN(CC2)C(=O)C3=C[C]4[CH][CH][CH][CH][C]4O3)[C]([CH]1)OC |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)NC(=O)NC[C@@H]1CCN(CC1)C(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1461.7778 |
| Thermal correction to Energy | 0.551338 |
| Thermal correction to Enthalpy | 0.552282 |
| Thermal correction to Gibbs energy | 0.458675 |
