| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(nnn2)SCCC[NH2+]Cc3ccc(cc3)OCc4ccc(cc4Cl)F |
| Molar mass | 484.13741 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02515 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.48732 |
| InChI | InChI=1/C24H24ClFN5OS/c25-23-15-20(26)10-9-19(23)17-32-22-11-7-18(8-12-22)16-27-13-4-14-33-24-28-29-30-31(24)21-5-2-1-3-6-21/h1-3,5-12,15H,4,13-14,16-17,27H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2225.584388 |
| Input SMILES | Fc1ccc(c(c1)Cl)COc1ccc(cc1)C[NH2+]CCCSc1nnnn1c1ccccc1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H24ClFN5OS/c25-23-15-20(26)10-9-19(23)17-32-22-11-7-18(8-12-22)16-27-13-4-14-33-24-28-29-30-31(24)21-5-2-1-3-6-21/h1-3,5-12,15H,4,13-14,16-17,27H2 |
| Total Energy | -2225.555933 |
| Entropy | 3.294449D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2225.554988 |
| Standard InChI Key | InChIKey=ZOKUREOSWSLVQM-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](CO[C]2[CH][CH][C]([CH][CH]2)C[NH2]CCCS[C]3[N][N][N]N3[C]4[CH][CH][CH][CH][CH]4)[C](Cl)[CH]1 |
| SMILES | F[C]1[CH][CH][C]([C]([CH]1)Cl)CO[C]1[CH][CH][C]([CH][CH]1)C[NH2]CCCS[C]1[N][N][N][N@@]1[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2225.653212 |
| Thermal correction to Energy | 0.515776 |
| Thermal correction to Enthalpy | 0.51672 |
| Thermal correction to Gibbs energy | 0.418496 |
