| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(o2)c3ccc(cc3)Br)/SC1=S |
| Molar mass | 477.97824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.78268 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.358767 |
| InChI | InChI=1/C20H17BrNO4S2/c1-2-3-4-15(19(24)25)22-18(23)17(28-20(22)27)11-14-9-10-16(26-14)12-5-7-13(21)8-6-12/h5-11,15H,2-4H2,1H3/t15-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -4485.752339 |
| Input SMILES | CCCC[C@H](N1C(=S)S/C(=C/c2ccc(o2)c2ccc(cc2)Br)/C1=O)C(=O)[O-] |
| Number of orbitals | 477 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C20H17BrNO4S2/c1-2-3-4-15(19(24)25)22-18(23)17(28-20(22)27)11-14-9-10-16(26-14)12-5-7-13(21)8-6-12/h5-11,15H,2-4H2,1H3/t15-/m0/s1 |
| Total Energy | -4485.72701 |
| Entropy | 2.967902D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4485.726066 |
| Standard InChI Key | InChIKey=YGEIBZRWQAEHSN-HNNXBMFYSA-N |
| Final Isomeric SMILES | CCCC[C@@H]([C]([O])[O])N1C(=S)SC(=Cc2oc(cc2)[C]3[CH][CH][C](Br)[CH][CH]3)C1=O |
| SMILES | CCCC[C@H]([N]1[C](=S)S/C(=[CH][C]2=[CH][CH]=C(O2)[C]2[CH][CH][C]([CH][CH]2)Br)/C1=O)[C]([O])[O] |
| Gibbs energy | -4485.814554 |
| Thermal correction to Energy | 0.384095 |
| Thermal correction to Enthalpy | 0.38504 |
| Thermal correction to Gibbs energy | 0.296551 |
