| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO/C(=C/1\C(=O)/C(=C/c2cc(n(c2C)C3CCCCC3)C)/S\C1=N/c4ccc(cc4)C)/[O-] |
| Molar mass | 463.20554 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06378 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.56856 |
| InChI | InChI=1/C27H31N2O3S/c1-5-32-27(31)24-25(30)23(33-26(24)28-21-13-11-17(2)12-14-21)16-20-15-18(3)29(19(20)4)22-9-7-6-8-10-22/h11-16,22H,5-10H2,1-4H3/b23-16- |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1770.962149 |
| Input SMILES | CCO/C(=C\1/C(=N/c2ccc(cc2)C)/S/C(=C\c2cc(n(c2C)C2CCCCC2)C)/C1=O)/[O-] |
| Number of orbitals | 561 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C27H31N2O3S/c1-5-32-27(31)24-25(30)23(33-26(24)28-21-13-11-17(2)12-14-21)16-20-15-18(3)29(19(20)4)22-9-7-6-8-10-22/h11-16,22H,5-10H2,1-4H3/b23-16- |
| Total Energy | -1770.931099 |
| Entropy | 3.420527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1770.930154 |
| Standard InChI Key | InChIKey=IVSHIAVKALDWCF-KQWNVCNZSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1C(=O)C(/SC1=N[C]2[CH][CH][C](C)[CH][CH]2)=C/c3cc(C)n(C4CCCCC4)c3C |
| SMILES | CCO[C]([C]1[C](=N\[C]2[CH][CH][C]([CH][CH]2)C)\S/C(=C\[C]2[CH]=C(N(C=2C)C2CCCCC2)C)/[C]1=O)=O |
| Gibbs energy | -1771.032137 |
| Thermal correction to Energy | 0.59961 |
| Thermal correction to Enthalpy | 0.600554 |
| Thermal correction to Gibbs energy | 0.498572 |
