| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)OCc2c(cccc2Cl)F)[C@H]3[C@H]4C(=NN=C4OC(=C3C#N)N)c5cccs5 |
| Molar mass | 478.06665 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4997 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.384299 |
| InChI | InChI=1/C24H16ClFN4O2S/c25-17-6-2-7-18(26)16(17)12-31-14-5-1-4-13(10-14)20-15(11-27)23(28)32-24-21(20)22(29-30-24)19-8-3-9-33-19/h1-10,20-21H,12,28H2/t20-,21+/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2241.627727 |
| Input SMILES | N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1c1cccc(c1)OCc1c(F)cccc1Cl)c1cccs1 |
| Number of orbitals | 535 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H16ClFN4O2S/c25-17-6-2-7-18(26)16(17)12-31-14-5-1-4-13(10-14)20-15(11-27)23(28)32-24-21(20)22(29-30-24)19-8-3-9-33-19/h1-10,20-21H,12,28H2/t20-,21+/m1/s1 |
| Total Energy | -2241.601588 |
| Entropy | 2.989301D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2241.600644 |
| Standard InChI Key | InChIKey=SVLHCKXLGWRIEY-RTWAWAEBSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@@H]([C]2[CH][CH][CH][C]([CH]2)OC[C]3[C](F)[CH][CH][CH][C]3Cl)[C@@H]4C(=NN=C4c5sccc5)O1 |
| SMILES | N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1[C]1[CH][CH][CH][C]([CH]1)OC[C]1[C]([CH][CH][CH][C]1Cl)F)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2241.68977 |
| Thermal correction to Energy | 0.410439 |
| Thermal correction to Enthalpy | 0.411383 |
| Thermal correction to Gibbs energy | 0.322257 |
