| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[NH+]2CCc3c(sc(n3)NC(=O)CSCC(=O)Nc4ccccc4F)C2 |
| Molar mass | 471.13247 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66541 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.480612 |
| InChI | InChI=1/C23H24FN4O2S2/c24-17-8-4-5-9-18(17)25-21(29)14-31-15-22(30)27-23-26-19-10-11-28(13-20(19)32-23)12-16-6-2-1-3-7-16/h1-9,28H,10-15H2,(H,25,29)(H,26,27,30)/f/h25,27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2146.261075 |
| Input SMILES | O=C(Nc1nc2c(s1)C[NH+](CC2)Cc1ccccc1)CSCC(=O)Nc1ccccc1F |
| Number of orbitals | 536 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H24FN4O2S2/c24-17-8-4-5-9-18(17)25-21(29)14-31-15-22(30)27-23-26-19-10-11-28(13-20(19)32-23)12-16-6-2-1-3-7-16/h1-9,28H,10-15H2,(H,25,29)(H,26,27,30) |
| Total Energy | -2146.233035 |
| Entropy | 3.251920D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2146.232091 |
| Standard InChI Key | InChIKey=DXYRRROXSIRYFZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1NC(=O)CSCC(=O)Nc2sc3C[NH](CCc3n2)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(NC1=[N][C]2=C(S1)C[NH](CC2)C[C]1[CH][CH][CH][CH][CH]1)CSCC(=O)N[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2146.329047 |
| Thermal correction to Energy | 0.508652 |
| Thermal correction to Enthalpy | 0.509596 |
| Thermal correction to Gibbs energy | 0.41264 |
