| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)/N=C/c2cc(n(c2C)c3ccc(cc3)C(=O)OCC)C |
| Molar mass | 390.19434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83548 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.487208 |
| InChI | InChI=1/C24H26N2O3/c1-5-28-23-9-7-8-21(15-23)25-16-20-14-17(3)26(18(20)4)22-12-10-19(11-13-22)24(27)29-6-2/h7-16H,5-6H2,1-4H3 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1256.989224 |
| Input SMILES | CCOc1cccc(c1)/N=C/c1cc(n(c1C)c1ccc(cc1)C(=O)OCC)C |
| Number of orbitals | 487 |
| Number of virtual orbitals | 383 |
| Standard InChI | InChI=1S/C24H26N2O3/c1-5-28-23-9-7-8-21(15-23)25-16-20-14-17(3)26(18(20)4)22-12-10-19(11-13-22)24(27)29-6-2/h7-16H,5-6H2,1-4H3 |
| Total Energy | -1256.962302 |
| Entropy | 3.020493D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1256.961358 |
| Standard InChI Key | InChIKey=RYXKREINSJBHQO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)N=C[C]2C=C(C)N([C]3[CH][CH][C]([CH][CH]3)C(=O)OCC)[C]2C |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)/N=C/[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([CH][CH]1)C(=O)OCC)C |
| Gibbs energy | -1257.051414 |
| Thermal correction to Energy | 0.514129 |
| Thermal correction to Enthalpy | 0.515073 |
| Thermal correction to Gibbs energy | 0.425017 |
