| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)c1csc(n1)C[NH+](CCC(c2ccccc2)c3ccccc3)Cc4ccccc4F |
| Molar mass | 502.23284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47358 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.621002 |
| InChI | InChI=1/C30H33FN3OS/c1-2-18-32-30(35)28-22-36-29(33-28)21-34(20-25-15-9-10-16-27(25)31)19-17-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,26,34H,2,17-21H2,1H3,(H,32,35)/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1889.626452 |
| Input SMILES | CCCNC(=O)c1csc(n1)C[NH+](Cc1ccccc1F)CCC(c1ccccc1)c1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C30H33FN3OS/c1-2-18-32-30(35)28-22-36-29(33-28)21-34(20-25-15-9-10-16-27(25)31)19-17-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,26,34H,2,17-21H2,1H3,(H,32,35) |
| Total Energy | -1889.594635 |
| Entropy | 3.508502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1889.593691 |
| Standard InChI Key | InChIKey=RFIKDGFUKKBDQA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCNC(=O)c1csc(C[NH](CCC(c2ccccc2)c3ccccc3)Cc4ccccc4F)n1 |
| SMILES | CCCNC(=O)c1csc(n1)C[NH](Cc1ccccc1F)CCC(c1ccccc1)c1ccccc1 |
| Gibbs energy | -1889.698297 |
| Thermal correction to Energy | 0.652819 |
| Thermal correction to Enthalpy | 0.653763 |
| Thermal correction to Gibbs energy | 0.549158 |
