| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN([C@H](Cc1ccccc1F)C2CC[NH+](CC2)[C@@H]3CCSC3)C(=O)c4ccsc4 |
| Molar mass | 433.17836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94652 |
| Number of basis functions | 503 |
| Zero Point Vibrational Energy | 0.540679 |
| InChI | InChI=1/C23H30FN2OS2/c1-25(23(27)19-8-12-28-15-19)22(14-18-4-2-3-5-21(18)24)17-6-10-26(11-7-17)20-9-13-29-16-20/h2-5,8,12,15,17,20,22,26H,6-7,9-11,13-14,16H2,1H3/t20-,22-/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1965.908924 |
| Input SMILES | O=C(N([C@@H](C1CC[NH+](CC1)[C@@H]1CCSC1)Cc1ccccc1F)C)c1ccsc1 |
| Number of orbitals | 503 |
| Number of virtual orbitals | 388 |
| Standard InChI | InChI=1S/C23H30FN2OS2/c1-25(23(27)19-8-12-28-15-19)22(14-18-4-2-3-5-21(18)24)17-6-10-26(11-7-17)20-9-13-29-16-20/h2-5,8,12,15,17,20,22,26H,6-7,9-11,13-14,16H2,1H3/t20-,22-/m1/s1 |
| Total Energy | -1965.883115 |
| Entropy | 2.924300D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1965.882171 |
| Standard InChI Key | InChIKey=PZOQCVNZJKCBFZ-IFMALSPDSA-N |
| Final Isomeric SMILES | CN([C@H](C[C]1[CH][CH][CH][CH][C]1F)[C@@H]2CC[NH](CC2)[C@@H]3CCSC3)C(=O)c4cscc4 |
| SMILES | CN(C(=O)[C]1=[CH][S][CH]=[CH]1)[C@@H]([C@@H]1CC[N@H](CC1)[C@H]1CSCC1)C[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1965.969359 |
| Thermal correction to Energy | 0.566488 |
| Thermal correction to Enthalpy | 0.567432 |
| Thermal correction to Gibbs energy | 0.480244 |
