| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)NC(=O)c1csc(n1)C[NH+](CCC(c2ccccc2)c3ccccc3)Cc4ccccc4F |
| Molar mass | 502.23284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47031 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.620475 |
| InChI | InChI=1/C30H33FN3OS/c1-22(2)32-30(35)28-21-36-29(33-28)20-34(19-25-15-9-10-16-27(25)31)18-17-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,21-22,26,34H,17-20H2,1-2H3,(H,32,35)/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1889.629656 |
| Input SMILES | CC(NC(=O)c1csc(n1)C[NH+](Cc1ccccc1F)CCC(c1ccccc1)c1ccccc1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C30H33FN3OS/c1-22(2)32-30(35)28-21-36-29(33-28)20-34(19-25-15-9-10-16-27(25)31)18-17-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,21-22,26,34H,17-20H2,1-2H3,(H,32,35) |
| Total Energy | -1889.598012 |
| Entropy | 3.461982D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1889.597068 |
| Standard InChI Key | InChIKey=YVQWRNSBLHUFDA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)NC(=O)c1csc(C[NH](CCC(c2ccccc2)c3ccccc3)Cc4ccccc4F)n1 |
| SMILES | CC(NC(=O)c1csc(n1)C[NH](Cc1ccccc1F)CCC(c1ccccc1)c1ccccc1)C |
| Gibbs energy | -1889.700287 |
| Thermal correction to Energy | 0.652119 |
| Thermal correction to Enthalpy | 0.653063 |
| Thermal correction to Gibbs energy | 0.549844 |
