| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2ccccc2[nH]1)/C=C\3/C(=O)N(/C(=N\c4ccc(cc4)C(=O)OC)/S3)C |
| Molar mass | 405.11471 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03657 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.400673 |
| InChI | InChI=1/C22H19N3O3S/c1-13-17(16-6-4-5-7-18(16)23-13)12-19-20(26)25(2)22(29-19)24-15-10-8-14(9-11-15)21(27)28-3/h4-12,23H,1-3H3/b19-12-,24-22? |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1629.256588 |
| Input SMILES | COC(=O)c1ccc(cc1)/N=C\1/S/C(=C\c2c(C)[nH]c3c2cccc3)/C(=O)N1C |
| Number of orbitals | 477 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C22H19N3O3S/c1-13-17(16-6-4-5-7-18(16)23-13)12-19-20(26)25(2)22(29-19)24-15-10-8-14(9-11-15)21(27)28-3/h4-12,23H,1-3H3/b19-12-,24-22? |
| Total Energy | -1629.2318 |
| Entropy | 2.826597D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.230855 |
| Standard InChI Key | InChIKey=BAANECXBKKUUEP-PNVGRYOSSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)N=C2S\C(=C/C3=C(C)N[C]4[CH][CH][CH][CH][C]34)C(=O)N2C |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)/N=C/1\S/C(=C\[C]2=C(C)N[C]3[C]2[CH][CH][CH][CH]3)/C(=O)N1C |
| Gibbs energy | -1629.31513 |
| Thermal correction to Energy | 0.425461 |
| Thermal correction to Enthalpy | 0.426405 |
| Thermal correction to Gibbs energy | 0.342131 |
