| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1c(c2c(s1)CCCC2)C(=O)OCc3cc(c(cc3[N+](=O)[O-])OC(F)F)OC |
| Molar mass | 470.09593 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92554 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.425412 |
| InChI | InChI=1/C20H20F2N2O7S/c1-10(25)23-18-17(12-5-3-4-6-16(12)32-18)19(26)30-9-11-7-14(29-2)15(31-20(21)22)8-13(11)24(27)28/h7-8,20H,3-6,9H2,1-2H3,(H,23,25)/f/h23H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1997.82336 |
| Input SMILES | COc1cc(COC(=O)c2c(NC(=O)C)sc3c2CCCC3)c(cc1OC(F)F)[N+](=O)[O-] |
| Number of orbitals | 524 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C20H20F2N2O7S/c1-10(25)23-18-17(12-5-3-4-6-16(12)32-18)19(26)30-9-11-7-14(29-2)15(31-20(21)22)8-13(11)24(27)28/h7-8,20H,3-6,9H2,1-2H3,(H,23,25) |
| Total Energy | -1997.794947 |
| Entropy | 3.143183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1997.794003 |
| Standard InChI Key | InChIKey=MZBQKQKZJXARBV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](COC(=O)[C]2[C](NC(C)=O)SC3=C2CCCC3)[C]([CH][C]1OC(F)F)N([O])[O] |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1OC(F)F)[N]([O])[O])COC(=O)[C]1[C](SC2=[C]1CCCC2)NC(=O)C |
| Gibbs energy | -1997.887717 |
| Thermal correction to Energy | 0.453825 |
| Thermal correction to Enthalpy | 0.454769 |
| Thermal correction to Gibbs energy | 0.361055 |
