| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCSc1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=C(/C#N)\c4nc5ccccc5c(n4)[O-] |
| Molar mass | 488.15451 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.02894 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.481354 |
| InChI | InChI=1/C29H22N5OS/c1-2-16-36-24-14-12-20(13-15-24)27-22(19-34(33-27)23-8-4-3-5-9-23)17-21(18-30)28-31-26-11-7-6-10-25(26)29(35)32-28/h3-15,17,19H,2,16H2,1H3/b21-17- |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1855.191494 |
| Input SMILES | CCCSc1ccc(cc1)c1nn(cc1/C=C(\c1nc([O-])c2c(n1)cccc2)/C#N)c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C29H22N5OS/c1-2-16-36-24-14-12-20(13-15-24)27-22(19-34(33-27)23-8-4-3-5-9-23)17-21(18-30)28-31-26-11-7-6-10-25(26)29(35)32-28/h3-15,17,19H,2,16H2,1H3/b21-17- |
| Total Energy | -1855.162719 |
| Entropy | 3.194734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1855.161775 |
| Standard InChI Key | InChIKey=QNYLVZCWNJUEJQ-FXBPSFAMSA-N |
| Final Isomeric SMILES | CCCS[C]1[CH][CH][C]([CH][CH]1)[C]2[N]N([CH][C]2\C=C(C#N)/[C]3[N][C]4[CH][CH][CH][CH][C]4C(=O)[N]3)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCCS[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N@@]([CH][C]1/C=C(\[C]1[N][C](=O)[C]2[C]([N]1)[CH][CH][CH][CH]2)/C#N)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1855.257026 |
| Thermal correction to Energy | 0.510129 |
| Thermal correction to Enthalpy | 0.511073 |
| Thermal correction to Gibbs energy | 0.415822 |
