| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/C=C/C(=O)NNC(=O)NCCCn2cc[nH+]c2)OC(F)(F)F |
| Molar mass | 398.144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71576 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.397219 |
| InChI | InChI=1/C17H19F3N5O3/c18-17(19,20)28-14-5-2-1-4-13(14)6-7-15(26)23-24-16(27)22-8-3-10-25-11-9-21-12-25/h1-2,4-7,9,11-12,21H,3,8,10H2,(H,23,26)(H2,22,24,27)/b7-6+/f/h22-24H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1449.413872 |
| Input SMILES | O=C(NNC(=O)/C=C/c1ccccc1OC(F)(F)F)NCCCn1cc[nH+]c1 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C17H19F3N5O3/c18-17(19,20)28-14-5-2-1-4-13(14)6-7-15(26)23-24-16(27)22-8-3-10-25-11-9-21-12-25/h1-2,4-7,9,11-12,21H,3,8,10H2,(H,23,26)(H2,22,24,27)/b7-6+ |
| Total Energy | -1449.38962 |
| Entropy | 2.879121D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1449.388676 |
| Standard InChI Key | InChIKey=STHDTPHJEPHKJB-VOTSOKGWSA-N |
| Final Isomeric SMILES | FC(F)(F)O[C]1[CH][CH][CH][CH][C]1/C=C/C(=O)NNC(=O)NCCCN2[CH]NC=C2 |
| SMILES | O=C(/C=C/[C]1[CH][CH][CH][CH][C]1OC(F)(F)F)NN[C]([NH]CCC[N]1[CH][NH]C=C1)=O |
| Gibbs energy | -1449.474517 |
| Thermal correction to Energy | 0.421471 |
| Thermal correction to Enthalpy | 0.422415 |
| Thermal correction to Gibbs energy | 0.336574 |
