| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/NC(=O)/C(=C/c2cn(nc2c3cccc(c3)S(=O)(=O)N(C)C)c4ccccc4)/S1 |
| Molar mass | 453.09293 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12228 |
| Number of basis functions | 511 |
| Zero Point Vibrational Energy | 0.409851 |
| InChI | InChI=1/C21H19N5O3S2/c1-25(2)31(28,29)17-10-6-7-14(11-17)19-15(12-18-20(27)23-21(22)30-18)13-26(24-19)16-8-4-3-5-9-16/h3-13H,1-2H3,(H2,22,23,27)/b18-12-/f/h22-23H/b18-12-,22-21? |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2097.652676 |
| Input SMILES | N=C\1/NC(=O)/C(=C/c2cn(nc2c2cccc(c2)S(=O)(=O)N(C)C)c2ccccc2)/S1 |
| Number of orbitals | 511 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C21H19N5O3S2/c1-25(2)31(28,29)17-10-6-7-14(11-17)19-15(12-18-20(27)23-21(22)30-18)13-26(24-19)16-8-4-3-5-9-16/h3-13H,1-2H3,(H2,22,23,27)/b18-12- |
| Total Energy | -2097.626713 |
| Entropy | 2.946403D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2097.625769 |
| Standard InChI Key | InChIKey=IEPDVALYOAWYDO-PDGQHHTCSA-N |
| Final Isomeric SMILES | CN(C)[S](=O)(=O)[C]1[CH][CH][CH][C]([CH]1)[C]2[N]N([CH][C]2/C=C/3SC(=N)NC3=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | N=C1NC(=O)/C(=C/[C]2[CH][N@]([N][C]2[C]2[CH][CH][CH][C]([CH]2)S(=O)(=O)N(C)C)[C]2[CH][CH][CH][CH][CH]2)/S1 |
| Gibbs energy | -2097.713616 |
| Thermal correction to Energy | 0.435815 |
| Thermal correction to Enthalpy | 0.436759 |
| Thermal correction to Gibbs energy | 0.348911 |
