Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1ccc2c(c1)nc(s2)SCC(=O)N/N=C/c3ccc(o3)c4cc(ccc4Cl)C(F)(F)F |
Molar mass | 495.00898 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.83493 |
Number of basis functions | 518 |
Zero Point Vibrational Energy | 0.331619 |
InChI | InChI=1/C21H13ClF3N3O2S2/c22-15-7-5-12(21(23,24)25)9-14(15)17-8-6-13(30-17)10-26-28-19(29)11-31-20-27-16-3-1-2-4-18(16)32-20/h1-10H,11H2,(H,28,29)/b26-10+/f/h28H |
Number of occupied orbitals | 126 |
Energy at 0K | -2668.329723 |
Input SMILES | O=C(CSc1nc2c(s1)cccc2)N/N=C/c1ccc(o1)c1cc(ccc1Cl)C(F)(F)F |
Number of orbitals | 518 |
Number of virtual orbitals | 392 |
Standard InChI | InChI=1S/C21H13ClF3N3O2S2/c22-15-7-5-12(21(23,24)25)9-14(15)17-8-6-13(30-17)10-26-28-19(29)11-31-20-27-16-3-1-2-4-18(16)32-20/h1-10H,11H2,(H,28,29)/b26-10+ |
Total Energy | -2668.303024 |
Entropy | 3.171759D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2668.30208 |
Standard InChI Key | InChIKey=JHNNEXWQSNQVSQ-NSKAYECMSA-N |
Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][C](Cl)[C]([CH]1)c2oc(cc2)/C=N/NC(=O)CSC3=N[C]4[CH][CH][CH][CH][C]4S3 |
SMILES | O=C(CSC1=N[C]2[C]([CH][CH][CH][CH]2)S1)N/N=C/C1=[CH][CH]=C(O1)[C]1[CH][C]([CH][CH][C]1Cl)C(F)(F)F |
Gibbs energy | -2668.396646 |
Thermal correction to Energy | 0.358318 |
Thermal correction to Enthalpy | 0.359262 |
Thermal correction to Gibbs energy | 0.264697 |