| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)N/N=C(\C)/c1ccc2c(c1)[C@@H]3C=CC[C@@H]3[C@@H](N2)c4ccc(cc4)F)Sc5ccc(cc5)Cl |
| Molar mass | 519.15474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.125 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.53953 |
| InChI | InChI=1/C29H27ClFN3OS/c1-17(33-34-29(35)18(2)36-23-13-9-21(30)10-14-23)20-8-15-27-26(16-20)24-4-3-5-25(24)28(32-27)19-6-11-22(31)12-7-19/h3-4,6-16,18,24-25,28,32H,5H2,1-2H3,(H,34,35)/b33-17+/t18-,24-,25+,28+/m1/s1/f/h34H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2307.962922 |
| Input SMILES | Fc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CC=C2)/C(=N/NC(=O)[C@H](Sc1ccc(cc1)Cl)C)/C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C29H27ClFN3OS/c1-17(33-34-29(35)18(2)36-23-13-9-21(30)10-14-23)20-8-15-27-26(16-20)24-4-3-5-25(24)28(32-27)19-6-11-22(31)12-7-19/h3-4,6-16,18,24-25,28,32H,5H2,1-2H3,(H,34,35)/b33-17+/t18-,24-,25+,28+/m1/s1 |
| Total Energy | -2307.932533 |
| Entropy | 3.333255D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2307.931589 |
| Standard InChI Key | InChIKey=YRIINKNKNCLWDK-SCKCSEOVSA-N |
| Final Isomeric SMILES | C[C@@H](Sc1ccc(Cl)cc1)C(=O)N/N=C(C)/c2ccc3N[C@H]([C@H]4CC=C[C@H]4c3c2)c5ccc(F)cc5 |
| SMILES | Fc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CC=C2)/C(=N/NC(=O)[C@H](Sc1ccc(cc1)Cl)C)/C |
| Gibbs energy | -2308.03097 |
| Thermal correction to Energy | 0.569919 |
| Thermal correction to Enthalpy | 0.570864 |
| Thermal correction to Gibbs energy | 0.471483 |
