| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1Cl)n2c(nnc2SCc3cccc(c3)F)CNC(=O)C45CC6CC(C4)CC(C6)C5 |
| Molar mass | 524.18129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.76529 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.580722 |
| InChI | InChI=1/C28H30ClFN4OS/c1-17-23(29)6-3-7-24(17)34-25(32-33-27(34)36-16-18-4-2-5-22(30)11-18)15-31-26(35)28-12-19-8-20(13-28)10-21(9-19)14-28/h2-7,11,19-21H,8-10,12-16H2,1H3,(H,31,35)/t19-,20+,21-,28-/f/h31H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2326.323085 |
| Input SMILES | Fc1cccc(c1)CSc1nnc(n1c1cccc(c1C)Cl)CNC(=O)C12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30ClFN4OS/c1-17-23(29)6-3-7-24(17)34-25(32-33-27(34)36-16-18-4-2-5-22(30)11-18)15-31-26(35)28-12-19-8-20(13-28)10-21(9-19)14-28/h2-7,11,19-21H,8-10,12-16H2,1H3,(H,31,35)/t19-,20+,21-,28- |
| Total Energy | -2326.293328 |
| Entropy | 3.323092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2326.292383 |
| Standard InChI Key | InChIKey=MXWWNHHMCGYZTQ-CZZWREAISA-N |
| Final Isomeric SMILES | C[C]1[C](Cl)[CH][CH][CH][C]1N2[C]([N]N=C2CNC(=O)C34CC5CC(CC(C5)C3)C4)SC[C]6[CH][CH][CH][C](F)[CH]6 |
| SMILES | O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NCC1=[N][N][C](N1[C]1[CH][CH][CH][C]([C]1C)Cl)SC[C]1[CH][CH][CH][C]([CH]1)F |
| Gibbs energy | -2326.391461 |
| Thermal correction to Energy | 0.610479 |
| Thermal correction to Enthalpy | 0.611423 |
| Thermal correction to Gibbs energy | 0.512345 |
