| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(sc2c1c(nc(n2)SCc3ccc(cc3)F)N4CC[NH+](CC4)CC(=O)N5CCCCC5)C |
| Molar mass | 528.22671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65344 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.643509 |
| InChI | InChI=1/C27H35FN5OS2/c1-3-22-19(2)36-26-24(22)25(29-27(30-26)35-18-20-7-9-21(28)10-8-20)33-15-13-31(14-16-33)17-23(34)32-11-5-4-6-12-32/h7-10,31H,3-6,11-18H2,1-2H3 |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2283.582653 |
| Input SMILES | CCc1c(C)sc2c1c(nc(n2)SCc1ccc(cc1)F)N1CC[NH+](CC1)CC(=O)N1CCCCC1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H35FN5OS2/c1-3-22-19(2)36-26-24(22)25(29-27(30-26)35-18-20-7-9-21(28)10-8-20)33-15-13-31(14-16-33)17-23(34)32-11-5-4-6-12-32/h7-10,31H,3-6,11-18H2,1-2H3 |
| Total Energy | -2283.550304 |
| Entropy | 3.467986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2283.549359 |
| Standard InChI Key | InChIKey=QILNDWKNTGZZDL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCc1c(C)sc2nc(SCc3ccc(F)cc3)nc(N4CC[NH](CC4)CC(=O)N5CCCCC5)c12 |
| SMILES | CCc1c(C)sc2c1c(nc(n2)SCc1ccc(cc1)F)N1CC[NH](CC1)CC(=O)N1CCCCC1 |
| Gibbs energy | -2283.652757 |
| Thermal correction to Energy | 0.675858 |
| Thermal correction to Enthalpy | 0.676803 |
| Thermal correction to Gibbs energy | 0.573405 |
