| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c3ccc(cc3)F |
| Molar mass | 475.10876 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.15682 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.431322 |
| InChI | InChI=1/C21H20FN4O6S/c1-32-9-8-23-20(28)12-24-21(29)17-11-19(27)25-18-7-6-15(10-16(17)18)33(30,31)26-14-4-2-13(22)3-5-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)(H,24,29)(H,25,27)/f/h23-25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1970.373649 |
| Input SMILES | COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c1ccc(cc1)F |
| Number of orbitals | 539 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C21H20FN4O6S/c1-32-9-8-23-20(28)12-24-21(29)17-11-19(27)25-18-7-6-15(10-16(17)18)33(30,31)26-14-4-2-13(22)3-5-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)(H,24,29)(H,25,27) |
| Total Energy | -1970.344491 |
| Entropy | 3.336609D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1970.343547 |
| Standard InChI Key | InChIKey=CZZRQVAYMQABOA-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCNC(=O)CNC(=O)C1=CC(=O)N[C]2[CH][CH][C]([CH][C]12)[S]([O])([O])[N][C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | [O][S]([N][C]1[CH][CH][C]([CH][CH]1)F)([O])[C]1[CH][CH][C]2[C]([CH]1)[C](=CC(=O)N2)C(=O)NCC(=O)NCCOC |
| Gibbs energy | -1970.443028 |
| Thermal correction to Energy | 0.46048 |
| Thermal correction to Enthalpy | 0.461424 |
| Thermal correction to Gibbs energy | 0.361943 |
