| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccc(cc3)Cl)CC(=O)Nc4c(cccc4F)F |
| Molar mass | 489.09636 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.76609 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.435244 |
| InChI | InChI=1/C23H20ClF2N4O2S/c1-2-30(11-19(31)29-21-16(25)4-3-5-17(21)26)10-18-27-22(32)20-15(12-33-23(20)28-18)13-6-8-14(24)9-7-13/h3-9,12,30H,2,10-11H2,1H3,(H,29,31)(H,27,28,32)/f/h27,29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2305.396345 |
| Input SMILES | CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Cl)CC(=O)Nc1c(F)cccc1F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H20ClF2N4O2S/c1-2-30(11-19(31)29-21-16(25)4-3-5-17(21)26)10-18-27-22(32)20-15(12-33-23(20)28-18)13-6-8-14(24)9-7-13/h3-9,12,30H,2,10-11H2,1H3,(H,29,31)(H,27,28,32) |
| Total Energy | -2305.368611 |
| Entropy | 3.131947D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2305.367667 |
| Standard InChI Key | InChIKey=UUDQMTIEDZYZEP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC(=O)N[C]1[C](F)[CH][CH][CH][C]1F)CC2=N[C]3SC=C([C]4[CH][CH][C](Cl)[CH][CH]4)[C]3C(=O)N2 |
| SMILES | CC[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][C]([CH][CH]2)Cl)C(=O)N1)CC(=O)N[C]1[C]([CH][CH][CH][C]1F)F |
| Gibbs energy | -2305.461046 |
| Thermal correction to Energy | 0.462978 |
| Thermal correction to Enthalpy | 0.463922 |
| Thermal correction to Gibbs energy | 0.370543 |
