| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N2C(=O)/C(=C/c3cc(n(c3C)c4ccc(cc4)Br)C)/C(=NC2=S)[O-] |
| Molar mass | 506.05378 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.58757 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.435856 |
| InChI | InChI=1/C25H22BrN3O2S/c1-14-5-8-21(11-15(14)2)29-24(31)22(23(30)27-25(29)32)13-18-12-16(3)28(17(18)4)20-9-6-19(26)7-10-20/h5-13H,1-4H3,(H,27,30,32)/b22-13+/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4239.036029 |
| Input SMILES | Brc1ccc(cc1)n1c(C)cc(c1C)/C=C/1\C(=NC(=S)N(C1=O)c1ccc(c(c1)C)C)[O-] |
| Number of orbitals | 541 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C25H22BrN3O2S/c1-14-5-8-21(11-15(14)2)29-24(31)22(23(30)27-25(29)32)13-18-12-16(3)28(17(18)4)20-9-6-19(26)7-10-20/h5-13H,1-4H3,(H,27,30,32)/b22-13+ |
| Total Energy | -4239.007675 |
| Entropy | 3.175784D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4239.006731 |
| Standard InChI Key | InChIKey=GJZXNAROXHYYGE-LPYMAVHISA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N2[C](S)[N]C(=O)\C(=C/[C]3C=C(C)N([C]3C)[C]4[CH][CH][C](Br)[CH][CH]4)C2=O |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)N1C(=[CH][C]([C]1C)/C=C/1\[C](=O)[N][C](S)N(C1=O)[C]1[CH][CH][C]([C]([CH]1)C)C)C |
| Gibbs energy | -4239.101417 |
| Thermal correction to Energy | 0.46421 |
| Thermal correction to Enthalpy | 0.465154 |
| Thermal correction to Gibbs energy | 0.370468 |
