| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(cs1)[C@H](C)n2cnc3c(c2=O)c4c(s3)C[C@@H](CC4)[NH2+]CCc5cccc(c5)F |
| Molar mass | 469.15321 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01807 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.507744 |
| InChI | InChI=1/C24H26FN4OS2/c1-14(20-12-31-15(2)28-20)29-13-27-23-22(24(29)30)19-7-6-18(11-21(19)32-23)26-9-8-16-4-3-5-17(25)10-16/h3-5,10,12-14,18H,6-9,11,26H2,1-2H3/t14-,18+/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2110.421644 |
| Input SMILES | Fc1cccc(c1)CC[NH2+][C@@H]1CCc2c(C1)sc1c2c(=O)n(cn1)[C@H](c1csc(n1)C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C24H26FN4OS2/c1-14(20-12-31-15(2)28-20)29-13-27-23-22(24(29)30)19-7-6-18(11-21(19)32-23)26-9-8-16-4-3-5-17(25)10-16/h3-5,10,12-14,18H,6-9,11,26H2,1-2H3/t14-,18+/m0/s1 |
| Total Energy | -2110.394068 |
| Entropy | 3.106020D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2110.393123 |
| Standard InChI Key | InChIKey=SXYLZTIPPFEOIO-KBXCAEBGSA-N |
| Final Isomeric SMILES | C[C@H](N1C=N[C]2SC3=C(CC[C@H](C3)[NH2]CC[C]4[CH][CH][CH][C](F)[CH]4)[C]2C1=O)c5csc(C)n5 |
| SMILES | C[C]1SC=[C]([N]=1)[C@@H](N1C=[N][C]2[C]([C]3=C(S2)C[C@@H](CC3)[NH2]CC[C]2[CH][CH][CH][C]([CH]2)F)C1=O)C |
| Gibbs energy | -2110.485729 |
| Thermal correction to Energy | 0.535321 |
| Thermal correction to Enthalpy | 0.536265 |
| Thermal correction to Gibbs energy | 0.443659 |
