| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1/C=C(\C#N)/C(=O)Nc2c(c3c(s2)CCCC3)C(=O)NCC=C)Br |
| Molar mass | 499.05652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.03492 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.445197 |
| InChI | InChI=1/C23H22BrN3O3S/c1-3-10-26-22(29)20-17-6-4-5-7-19(17)31-23(20)27-21(28)15(13-25)11-14-12-16(24)8-9-18(14)30-2/h3,8-9,11-12H,1,4-7,10H2,2H3,(H,26,29)(H,27,28)/b15-11+/f/h26-27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -4238.656071 |
| Input SMILES | C=CCNC(=O)c1c(NC(=O)/C(=C/c2cc(Br)ccc2OC)/C#N)sc2c1CCCC2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C23H22BrN3O3S/c1-3-10-26-22(29)20-17-6-4-5-7-19(17)31-23(20)27-21(28)15(13-25)11-14-12-16(24)8-9-18(14)30-2/h3,8-9,11-12H,1,4-7,10H2,2H3,(H,26,29)(H,27,28)/b15-11+ |
| Total Energy | -4238.627511 |
| Entropy | 3.159416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4238.626567 |
| Standard InChI Key | InChIKey=AHNJKTLZUUUNIQ-RVDMUPIBSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](Br)[CH][C]1/C=C(C#N)/C(=O)Nc2sc3CCCCc3c2C(=O)NCC=C |
| SMILES | C=CCNC(=O)[C]1=[C](SC2=[C]1CCCC2)NC(=O)/C(=C/[C]1[CH][C]([CH][CH][C]1OC)Br)/C#N |
| Gibbs energy | -4238.720765 |
| Thermal correction to Energy | 0.473757 |
| Thermal correction to Enthalpy | 0.474701 |
| Thermal correction to Gibbs energy | 0.380503 |
