| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)COc2cccc(c2)[C@@H]3C(=C(C(=O)N3c4nccs4)[O-])C(=O)/C=C/c5ccccc5 |
| Molar mass | 493.1222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.12744 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.46596 |
| InChI | InChI=1/C29H21N2O4S/c32-24(15-14-20-8-3-1-4-9-20)25-26(31(28(34)27(25)33)29-30-16-17-36-29)22-12-7-13-23(18-22)35-19-21-10-5-2-6-11-21/h1-18,26H,19H2/b15-14+/t26-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1915.808447 |
| Input SMILES | O=C(C1=C([O-])C(=O)N([C@@H]1c1cccc(c1)OCc1ccccc1)c1nccs1)/C=C/c1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C29H21N2O4S/c32-24(15-14-20-8-3-1-4-9-20)25-26(31(28(34)27(25)33)29-30-16-17-36-29)22-12-7-13-23(18-22)35-19-21-10-5-2-6-11-21/h1-18,26H,19H2/b15-14+/t26-/m1/s1 |
| Total Energy | -1915.779629 |
| Entropy | 3.288982D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.778685 |
| Standard InChI Key | InChIKey=JWVDTHMDLJJXPW-ZUSJUXBOSA-N |
| Final Isomeric SMILES | O=C(\C=C\[C]1[CH][CH][CH][CH][CH]1)[C]2[C@@H]([C]3[CH][CH][CH][C]([CH]3)OC[C]4[CH][CH][CH][CH][CH]4)N(C(=O)C2=O)c5sccn5 |
| SMILES | O=[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][CH][C]([CH]1)OC[C]1[CH][CH][CH][CH][CH]1)C1=[N][CH]=CS1)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1915.876746 |
| Thermal correction to Energy | 0.494778 |
| Thermal correction to Enthalpy | 0.495722 |
| Thermal correction to Gibbs energy | 0.397662 |
