| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)S(=O)(=O)N(CC(=O)N/N=C/c2cccc3c2OCCO3)c4ccccn4 |
| Molar mass | 452.11544 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72746 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.432382 |
| InChI | InChI=1/C22H20N4O5S/c27-21(25-24-15-17-7-6-10-19-22(17)31-14-13-30-19)16-26(20-11-4-5-12-23-20)32(28,29)18-8-2-1-3-9-18/h1-12,15H,13-14,16H2,(H,25,27)/b24-15+/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1833.809969 |
| Input SMILES | O=C(CN(S(=O)(=O)c1ccccc1)c1ccccn1)N/N=C/c1cccc2c1OCCO2 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H20N4O5S/c27-21(25-24-15-17-7-6-10-19-22(17)31-14-13-30-19)16-26(20-11-4-5-12-23-20)32(28,29)18-8-2-1-3-9-18/h1-12,15H,13-14,16H2,(H,25,27)/b24-15+ |
| Total Energy | -1833.784529 |
| Entropy | 2.925407D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1833.783584 |
| Standard InChI Key | InChIKey=PDIPGICHTHCXDC-BUVRLJJBSA-N |
| Final Isomeric SMILES | [O][S](=O)([C]1[CH][CH][CH][CH][CH]1)N(CC(=O)N\N=C\[C]2[CH][CH][CH][C]3OCCO[C]23)[C]4[CH][CH][CH][CH][N]4 |
| SMILES | O=C(CN([S@]([O])(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][N]1)N/N=C/[C]1[CH][CH][CH][C]2[C]1OCCO2 |
| Gibbs energy | -1833.870805 |
| Thermal correction to Energy | 0.457822 |
| Thermal correction to Enthalpy | 0.458766 |
| Thermal correction to Gibbs energy | 0.371545 |
