| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO/C(=C/1\C(=O)/C(=C/c2cc(ccc2OC)Br)/S\C1=N/c3ccc(cc3)Cl)/[O-] |
| Molar mass | 491.96719 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.29778 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.350818 |
| InChI | InChI=1/C21H16BrClNO4S/c1-3-28-21(26)18-19(25)17(11-12-10-13(22)4-9-16(12)27-2)29-20(18)24-15-7-5-14(23)6-8-15/h4-11H,3H2,1-2H3/b17-11- |
| Number of occupied orbitals | 125 |
| Energy at 0K | -4585.012343 |
| Input SMILES | CCO/C(=C\1/C(=N/c2ccc(cc2)Cl)/S/C(=C\c2cc(Br)ccc2OC)/C1=O)/[O-] |
| Number of orbitals | 490 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H16BrClNO4S/c1-3-28-21(26)18-19(25)17(11-12-10-13(22)4-9-16(12)27-2)29-20(18)24-15-7-5-14(23)6-8-15/h4-11H,3H2,1-2H3/b17-11- |
| Total Energy | -4584.986038 |
| Entropy | 3.055643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4584.985094 |
| Standard InChI Key | InChIKey=LBSOVZAOSPSIIR-BOPFTXTBSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1C(=O)C(/SC1=N[C]2[CH][CH][C](Cl)[CH][CH]2)=C/[C]3[CH][C](Br)[CH][CH][C]3OC |
| SMILES | CCO[C]([C]1[C](=N\[C]2[CH][CH][C]([CH][CH]2)Cl)\S/C(=C\[C]2[CH][C]([CH][CH][C]2OC)Br)/[C]1=O)=O |
| Gibbs energy | -4585.076198 |
| Thermal correction to Energy | 0.377123 |
| Thermal correction to Enthalpy | 0.378067 |
| Thermal correction to Gibbs energy | 0.286963 |
