| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OCC)[C@H]2C(=C(C(=O)N2c3nccs3)[O-])C(=O)/C=C/c4ccccc4 |
| Molar mass | 503.16407 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.11084 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.535698 |
| InChI | InChI=1/C28H27N2O5S/c1-3-5-16-35-22-14-12-20(18-23(22)34-4-2)25-24(21(31)13-11-19-9-7-6-8-10-19)26(32)27(33)30(25)28-29-15-17-36-28/h6-15,17-18,25H,3-5,16H2,1-2H3/b13-11+/t25-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1956.214554 |
| Input SMILES | CCCCOc1ccc(cc1OCC)[C@@H]1N(c2nccs2)C(=O)C(=C1C(=O)/C=C/c1ccccc1)[O-] |
| Number of orbitals | 598 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H27N2O5S/c1-3-5-16-35-22-14-12-20(18-23(22)34-4-2)25-24(21(31)13-11-19-9-7-6-8-10-19)26(32)27(33)30(25)28-29-15-17-36-28/h6-15,17-18,25H,3-5,16H2,1-2H3/b13-11+/t25-/m0/s1 |
| Total Energy | -1956.182077 |
| Entropy | 3.517391D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.181133 |
| Standard InChI Key | InChIKey=QVYRDTPYKDCQPL-BVYAJCBJSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@H]2[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)N2c4sccn4 |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1N(C2=[N][CH]=CS2)C(=O)[C]([C]1[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1956.286004 |
| Thermal correction to Energy | 0.568175 |
| Thermal correction to Enthalpy | 0.569119 |
| Thermal correction to Gibbs energy | 0.464248 |
