| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C=C(/c2nc(c3c(csc3n2)c4ccc(cc4)Br)[O-])\Cl)C(=O)[O-] |
| Molar mass | 483.9284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3288 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.280334 |
| InChI | InChI=1/C21H10BrClN2O3S/c22-14-7-5-12(6-8-14)15-10-29-20-17(15)19(26)24-18(25-20)16(23)9-11-1-3-13(4-2-11)21(27)28/h1-10H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -4561.184876 |
| Input SMILES | Brc1ccc(cc1)c1csc2c1c([O-])nc(n2)/C(=C/c1ccc(cc1)C(=O)[O-])/Cl |
| Number of orbitals | 478 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C21H10BrClN2O3S/c22-14-7-5-12(6-8-14)15-10-29-20-17(15)19(26)24-18(25-20)16(23)9-11-1-3-13(4-2-11)21(27)28/h1-10H |
| Total Energy | -4561.162192 |
| Entropy | 2.738420D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4561.161248 |
| Standard InChI Key | InChIKey=OQHFMUQRHADHBZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | ClC(=C\[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)/[C]2[N][C]3SC=C([C]4[CH][CH][C](Br)[CH][CH]4)[C]3C(=O)[N]2 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)[C]1=CS[C]2[C]1[C](=O)[N][C]([N]2)/C(=C/[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)/Cl |
| Gibbs energy | -4561.242894 |
| Thermal correction to Energy | 0.303019 |
| Thermal correction to Enthalpy | 0.303963 |
| Thermal correction to Gibbs energy | 0.222317 |
