| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSc1ccc(cc1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F |
| Molar mass | 508.20702 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23956 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.598001 |
| InChI | InChI=1/C28H31FN3O3S/c1-36-22-8-2-19(3-9-22)16-31-26(33)23-17-32(18-28(23)12-14-30-15-13-28)27(34)25-11-10-24(35-25)20-4-6-21(29)7-5-20/h2-11,23H,12-18,30H2,1H3,(H,31,33)/t23-/m0/s1/f/h31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1962.472448 |
| Input SMILES | CSc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F |
| Number of orbitals | 606 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H31FN3O3S/c1-36-22-8-2-19(3-9-22)16-31-26(33)23-17-32(18-28(23)12-14-30-15-13-28)27(34)25-11-10-24(35-25)20-4-6-21(29)7-5-20/h2-11,23H,12-18,30H2,1H3,(H,31,33)/t23-/m0/s1 |
| Total Energy | -1962.441569 |
| Entropy | 3.373336D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1962.440624 |
| Standard InChI Key | InChIKey=OPCWBIIYVZSCIT-QHCPKHFHSA-N |
| Final Isomeric SMILES | CSc1ccc(CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)c5ccc(F)cc5)cc1 |
| SMILES | CSc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F |
| Gibbs energy | -1962.5412 |
| Thermal correction to Energy | 0.62888 |
| Thermal correction to Enthalpy | 0.629825 |
| Thermal correction to Gibbs energy | 0.529249 |
