| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)/C=C(/C(=O)N/N=C/c2ccc(c(c2)O)OC)\NC(=O)c3ccccc3 |
| Molar mass | 486.22671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67411 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.580467 |
| InChI | InChI=1/C28H30N4O4/c1-4-32(5-2)23-14-11-20(12-15-23)17-24(30-27(34)22-9-7-6-8-10-22)28(35)31-29-19-21-13-16-26(36-3)25(33)18-21/h6-19,33H,4-5H2,1-3H3,(H,30,34)(H,31,35)/b24-17-,29-19+/f/h30-31H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1594.405184 |
| Input SMILES | CCN(c1ccc(cc1)/C=C(/C(=O)N/N=C/c1ccc(c(c1)O)OC)\NC(=O)c1ccccc1)CC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C28H30N4O4/c1-4-32(5-2)23-14-11-20(12-15-23)17-24(30-27(34)22-9-7-6-8-10-22)28(35)31-29-19-21-13-16-26(36-3)25(33)18-21/h6-19,33H,4-5H2,1-3H3,(H,30,34)(H,31,35)/b24-17-,29-19+ |
| Total Energy | -1594.372542 |
| Entropy | 3.499212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.371598 |
| Standard InChI Key | InChIKey=REBHWIKERCPFOB-SDWTVDDCSA-N |
| Final Isomeric SMILES | CCN(CC)c1ccc(cc1)\C=C(NC(=O)c2ccccc2)\C(=O)N\N=C\c3ccc(OC)c(O)c3 |
| SMILES | CCN(c1ccc(cc1)/C=C(/C(=O)N/N=C/c1ccc(c(c1)O)OC)\NC(=O)c1ccccc1)CC |
| Gibbs energy | -1594.475927 |
| Thermal correction to Energy | 0.613108 |
| Thermal correction to Enthalpy | 0.614052 |
| Thermal correction to Gibbs energy | 0.509723 |
