| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1/N=C\2/NC(=O)/C(=C/c3cc(c(c(c3)OC)OCC(=O)[O-])CC=C)/S2)Br |
| Molar mass | 515.02763 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.10213 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.42063 |
| InChI | InChI=1/C23H20BrN2O5S/c1-4-5-15-9-14(10-18(30-3)21(15)31-12-20(27)28)11-19-22(29)26-23(32-19)25-17-7-6-16(24)8-13(17)2/h4,6-11H,1,5,12H2,2-3H3,(H,25,26,29)/f/h26H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -4332.820411 |
| Input SMILES | C=CCc1cc(/C=C/2\S/C(=N\c3ccc(cc3C)Br)/NC2=O)cc(c1OCC(=O)[O-])OC |
| Number of orbitals | 539 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H20BrN2O5S/c1-4-5-15-9-14(10-18(30-3)21(15)31-12-20(27)28)11-19-22(29)26-23(32-19)25-17-7-6-16(24)8-13(17)2/h4,6-11H,1,5,12H2,2-3H3,(H,25,26,29) |
| Total Energy | -4332.79129 |
| Entropy | 3.231293D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4332.790345 |
| Standard InChI Key | InChIKey=PWEQOPHTKBEEMZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](CC=C)[C]1OC[C]([O])[O])C=C2SC(NC2=O)=N[C]3[CH][CH][C](Br)[CH][C]3C |
| SMILES | C=CC[C]1[CH][C]([CH]=C\2/S/C(=N\[C]3[CH][CH][C]([CH][C]3C)Br)/NC2=O)[CH][C]([C]1OC[C]([O])[O])OC |
| Gibbs energy | -4332.886686 |
| Thermal correction to Energy | 0.449752 |
| Thermal correction to Enthalpy | 0.450696 |
| Thermal correction to Gibbs energy | 0.354355 |
