| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=O)[C@@H]2CC(=O)N=C3C2=C(C[C@@H](C3)c4ccccc4)[O-] |
| Molar mass | 387.17087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05997 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.455269 |
| InChI | InChI=1/C24H23N2O3/c1-2-15-8-10-18(11-9-15)25-24(29)19-14-22(28)26-20-12-17(13-21(27)23(19)20)16-6-4-3-5-7-16/h3-11,17,19H,2,12-14H2,1H3,(H,25,29)/t17-,19-/m1/s1/f/h25H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1255.3638 |
| Input SMILES | CCc1ccc(cc1)NC(=O)[C@@H]1CC(=O)N=C2C1=C([O-])C[C@@H](C2)c1ccccc1 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C24H23N2O3/c1-2-15-8-10-18(11-9-15)25-24(29)19-14-22(28)26-20-12-17(13-21(27)23(19)20)16-6-4-3-5-7-16/h3-11,17,19H,2,12-14H2,1H3,(H,25,29)/t17-,19-/m1/s1 |
| Total Energy | -1255.340446 |
| Entropy | 2.718464D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1255.339502 |
| Standard InChI Key | InChIKey=PKXNOMONKMQBJZ-IEBWSBKVSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2CC(=O)[N][C]3C[C@H](C[C]([O])[C]23)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]1C[C](=O)[N][C]2[C]1[C]([O])C[C@@H](C2)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1255.420553 |
| Thermal correction to Energy | 0.478624 |
| Thermal correction to Enthalpy | 0.479568 |
| Thermal correction to Gibbs energy | 0.398517 |
