| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCSc1nnc(s1)/N=C(/C(=C/c2cn(nc2c3cccc(c3)[N+](=O)[O-])c4ccccc4)/C#N)\[O-] |
| Molar mass | 516.09126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.99518 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.422551 |
| InChI | InChI=1/C24H18N7O3S2/c1-2-11-35-24-28-27-23(36-24)26-22(32)17(14-25)12-18-15-30(19-8-4-3-5-9-19)29-21(18)16-7-6-10-20(13-16)31(33)34/h3-10,12-13,15H,2,11H2,1H3/b17-12+ |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2319.526033 |
| Input SMILES | CCCSc1nnc(s1)/N=C(/C(=C/c1cn(nc1c1cccc(c1)[N+](=O)[O-])c1ccccc1)/C#N)\[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C24H18N7O3S2/c1-2-11-35-24-28-27-23(36-24)26-22(32)17(14-25)12-18-15-30(19-8-4-3-5-9-19)29-21(18)16-7-6-10-20(13-16)31(33)34/h3-10,12-13,15H,2,11H2,1H3/b17-12+ |
| Total Energy | -2319.495391 |
| Entropy | 3.438571D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2319.494447 |
| Standard InChI Key | InChIKey=DCTBPGKMGNVGDY-SFQUDFHCSA-N |
| Final Isomeric SMILES | CCCSC1=N[N][C]([N]C(=O)\C(=C\[C]2[CH]N([N][C]2[C]3[CH][CH][CH][C]([CH]3)N([O])[O])[C]4[CH][CH][CH][CH][CH]4)C#N)S1 |
| SMILES | CCCSC1=N[N][C]([N][C](=O)/C(=C/[C]2[CH][N@]([N][C]2[C]2[CH][CH][CH][C]([CH]2)[N]([O])[O])[C]2[CH][CH][CH][CH][CH]2)/C#N)S1 |
| Gibbs energy | -2319.596968 |
| Thermal correction to Energy | 0.453194 |
| Thermal correction to Enthalpy | 0.454138 |
| Thermal correction to Gibbs energy | 0.351616 |
