| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c4nc(no4)C5CC5)C |
| Molar mass | 415.10762 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.99792 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.396127 |
| InChI | InChI=1/C19H19N4O5S/c1-10-16(19-21-18(22-28-19)12-3-4-12)17(11(2)20-10)29(24,25)23-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9,12,17H,3-4,7-8H2,1-2H3/t17-/m1/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1719.641977 |
| Input SMILES | CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2)c1onc(n1)C1CC1)C |
| Number of orbitals | 477 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C19H19N4O5S/c1-10-16(19-21-18(22-28-19)12-3-4-12)17(11(2)20-10)29(24,25)23-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9,12,17H,3-4,7-8H2,1-2H3/t17-/m1/s1 |
| Total Energy | -1719.617583 |
| Entropy | 2.828744D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1719.616639 |
| Standard InChI Key | InChIKey=AUHHURLXYINTNM-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC1=NC(=C([C]2[N]C(=NO2)C3CC3)[C@@H]1[S]([O])([O])[N][C]4[CH][CH][C]5OCCO[C]5[CH]4)C |
| SMILES | CC1=NC(=C([C@@H]1[S]([N][C]1[CH][CH][C]2[C]([CH]1)OCCO2)([O])[O])[C]1[N][C](=NO1)C1CC1)C |
| Gibbs energy | -1719.700978 |
| Thermal correction to Energy | 0.420521 |
| Thermal correction to Enthalpy | 0.421465 |
| Thermal correction to Gibbs energy | 0.337126 |
