| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=C(/C#N)\C(=O)NCc4ccccc4 |
| Molar mass | 492.19838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01806 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.555226 |
| InChI | InChI=1/C30H28N4OS/c1-2-3-18-36-28-16-14-24(15-17-28)29-26(22-34(33-29)27-12-8-5-9-13-27)19-25(20-31)30(35)32-21-23-10-6-4-7-11-23/h4-17,19,22H,2-3,18,21H2,1H3,(H,32,35)/f/h32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1841.972748 |
| Input SMILES | CCCCSc1ccc(cc1)c1nn(cc1/C=C(\C(=O)NCc1ccccc1)/C#N)c1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C30H28N4OS/c1-2-3-18-36-28-16-14-24(15-17-28)29-26(22-34(33-29)27-12-8-5-9-13-27)19-25(20-31)30(35)32-21-23-10-6-4-7-11-23/h4-17,19,22H,2-3,18,21H2,1H3,(H,32,35) |
| Total Energy | -1841.941127 |
| Entropy | 3.536274D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1841.940183 |
| Standard InChI Key | InChIKey=GETSWSUXEVMVQR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCS[C]1[CH][CH][C]([CH][CH]1)[C]2[N]N([CH][C]2C=C(C#N)C(=O)NC[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCCCS[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N@@]([CH][C]1[CH]=C(\C(=O)NC[C]1[CH][CH][CH][CH][CH]1)/C#N)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1842.045617 |
| Thermal correction to Energy | 0.586847 |
| Thermal correction to Enthalpy | 0.587791 |
| Thermal correction to Gibbs energy | 0.482357 |
