| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)F)CCn2cnc3c(c2=O)c4c(s3)C[C@@H](CC4)[NH+]5CCSCC5 |
| Molar mass | 430.14231 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66596 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.48106 |
| InChI | InChI=1/C22H25FN3OS2/c23-16-3-1-2-15(12-16)6-7-26-14-24-21-20(22(26)27)18-5-4-17(13-19(18)29-21)25-8-10-28-11-9-25/h1-3,12,14,17,25H,4-11,13H2/t17-/m1/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1979.676776 |
| Input SMILES | Fc1cccc(c1)CCn1cnc2c(c1=O)c1CC[C@H](Cc1s2)[NH+]1CCSCC1 |
| Number of orbitals | 493 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C22H25FN3OS2/c23-16-3-1-2-15(12-16)6-7-26-14-24-21-20(22(26)27)18-5-4-17(13-19(18)29-21)25-8-10-28-11-9-25/h1-3,12,14,17,25H,4-11,13H2/t17-/m1/s1 |
| Total Energy | -1979.653121 |
| Entropy | 2.742177D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1979.652177 |
| Standard InChI Key | InChIKey=XBVSSZBHLPTNCV-QGZVFWFLSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][C]([CH]1)CCN2C=N[C]3SC4=C(CC[C@H](C4)[NH]5CCSCC5)[C]3C2=O |
| SMILES | F[C]1[CH][CH][CH][C]([CH]1)CCN1C=[N][C]2[C]([C]3=C(S2)C[C@@H](CC3)[NH]2CCSCC2)C1=O |
| Gibbs energy | -1979.733935 |
| Thermal correction to Energy | 0.504715 |
| Thermal correction to Enthalpy | 0.505659 |
| Thermal correction to Gibbs energy | 0.423901 |
