| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCN2[C@@H](C(=C(C2=O)[O-])C(=O)/C=C/c3ccccc3)c4cccc(c4)Cl |
| Molar mass | 442.121 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.09152 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.443404 |
| InChI | InChI=1/C27H21ClNO3/c28-22-13-7-12-21(18-22)25-24(23(30)15-14-19-8-3-1-4-9-19)26(31)27(32)29(25)17-16-20-10-5-2-6-11-20/h1-15,18,25H,16-17H2/b15-14+/t25-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1772.791148 |
| Input SMILES | Clc1cccc(c1)[C@@H]1C(=C(C(=O)N1CCc1ccccc1)[O-])C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C27H21ClNO3/c28-22-13-7-12-21(18-22)25-24(23(30)15-14-19-8-3-1-4-9-19)26(31)27(32)29(25)17-16-20-10-5-2-6-11-20/h1-15,18,25H,16-17H2/b15-14+/t25-/m1/s1 |
| Total Energy | -1772.765112 |
| Entropy | 3.002113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1772.764168 |
| Standard InChI Key | InChIKey=ZUJVBJBHRFKFPU-LECGRMGRSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)N2CC[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)[C@@H]1[C]([C](=O)/C=C/[C]2[CH][CH][CH][CH][CH]2)[C](=O)C(=O)N1CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1772.853676 |
| Thermal correction to Energy | 0.469441 |
| Thermal correction to Enthalpy | 0.470385 |
| Thermal correction to Gibbs energy | 0.380877 |
