| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CN2[C@H](C(=C(C2=O)[O-])C(=O)c3ccccc3)c4ccncc4 |
| Molar mass | 369.12392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95003 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.374871 |
| InChI | InChI=1/C23H17N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-/m0/s1 |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1214.030092 |
| Input SMILES | O=C(C1=C([O-])C(=O)N([C@H]1c1ccncc1)Cc1ccccc1)c1ccccc1 |
| Number of orbitals | 454 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C23H17N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-/m0/s1 |
| Total Energy | -1214.008837 |
| Entropy | 2.574141D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1214.007892 |
| Standard InChI Key | InChIKey=UVCZDLJTVQUQOZ-FQEVSTJZSA-N |
| Final Isomeric SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)[C]2[C@H]([C]3[CH][CH][N][CH][CH]3)N(C[C]4[CH][CH][CH][CH][CH]4)C(=O)C2=O |
| SMILES | O=[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][N][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1214.08464 |
| Thermal correction to Energy | 0.396126 |
| Thermal correction to Enthalpy | 0.39707 |
| Thermal correction to Gibbs energy | 0.320323 |
