| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(c(c(c1O)Cl)Br)/C=C/2\C(=NC(=O)N(C2=O)c3ccc(cc3)F)[O-] |
| Molar mass | 466.94456 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34596 |
| Number of basis functions | 459 |
| Zero Point Vibrational Energy | 0.274253 |
| InChI | InChI=1/C18H10BrClFN2O5/c1-28-12-7-8(13(19)14(20)15(12)24)6-11-16(25)22-18(27)23(17(11)26)10-4-2-9(21)3-5-10/h2-7,24H,1H3/b11-6+ |
| Number of occupied orbitals | 117 |
| Energy at 0K | -4299.246037 |
| Input SMILES | COc1cc(/C=C/2\C(=NC(=O)N(C2=O)c2ccc(cc2)F)[O-])c(c(c1O)Cl)Br |
| Number of orbitals | 459 |
| Number of virtual orbitals | 342 |
| Standard InChI | InChI=1S/C18H10BrClFN2O5/c1-28-12-7-8(13(19)14(20)15(12)24)6-11-16(25)22-18(27)23(17(11)26)10-4-2-9(21)3-5-10/h2-7,24H,1H3/b11-6+ |
| Total Energy | -4299.222795 |
| Entropy | 2.753681D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4299.221851 |
| Standard InChI Key | InChIKey=KZAIJAXZVOHTDS-IZZDOVSWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](\C=C2/C(=O)[N]C(=O)N([C]3[CH][CH][C](F)[CH][CH]3)C2=O)[C](Br)[C](Cl)[C]1O |
| SMILES | CO[C]1[CH][C]([C]([C]([C]1O)Cl)Br)/C=C/1\[C](=O)[N][C](=O)N(C1=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -4299.303952 |
| Thermal correction to Energy | 0.297495 |
| Thermal correction to Enthalpy | 0.298439 |
| Thermal correction to Gibbs energy | 0.216338 |
