| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(c(c1)C)c2c(cn(n2)c3ccccc3)/C=C(\C#N)/C(=N/c4nnc(s4)C(C)C)/[O-] |
| Molar mass | 497.17597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05098 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.511872 |
| InChI | InChI=1/C27H25N6O2S/c1-5-35-22-11-12-23(18(4)13-22)24-20(16-33(32-24)21-9-7-6-8-10-21)14-19(15-28)25(34)29-27-31-30-26(36-27)17(2)3/h6-14,16-17H,5H2,1-4H3/b19-14+ |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1910.409185 |
| Input SMILES | CCOc1ccc(c(c1)C)c1nn(cc1/C=C(/C(=N/c1nnc(s1)C(C)C)/[O-])\C#N)c1ccccc1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H25N6O2S/c1-5-35-22-11-12-23(18(4)13-22)24-20(16-33(32-24)21-9-7-6-8-10-21)14-19(15-28)25(34)29-27-31-30-26(36-27)17(2)3/h6-14,16-17H,5H2,1-4H3/b19-14+ |
| Total Energy | -1910.377239 |
| Entropy | 3.471642D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1910.376294 |
| Standard InChI Key | InChIKey=WIRJQYVSRPLNDZ-XMHGGMMESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([C](C)[CH]1)[C]2[N]N([CH][C]2\C=C(C#N)\C(=O)[N][C]3[N]N=C(S3)C(C)C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]1[CH][CH][C]([C]([CH]1)C)[C]1[N][N@]([CH][C]1/C=C(/[C]([N][C]1[N]N=C(S1)C(C)C)=O)\C#N)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1910.479801 |
| Thermal correction to Energy | 0.543818 |
| Thermal correction to Enthalpy | 0.544763 |
| Thermal correction to Gibbs energy | 0.441256 |
