| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)C2=c3ccccc3=[NH+]C2)Sc4nnc(s4)Nc5ccccc5F |
| Molar mass | 461.09061 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.90836 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.404919 |
| InChI | InChI=1/C24H18FN4OS2/c25-18-11-5-7-13-20(18)27-23-28-29-24(32-23)31-22(15-8-2-1-3-9-15)21(30)17-14-26-19-12-6-4-10-16(17)19/h1-13,22,26H,14H2,(H,27,28)/t22-/m0/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2105.766279 |
| Input SMILES | Fc1ccccc1Nc1nnc(s1)S[C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C24H18FN4OS2/c25-18-11-5-7-13-20(18)27-23-28-29-24(32-23)31-22(15-8-2-1-3-9-15)21(30)17-14-26-19-12-6-4-10-16(17)19/h1-13,22,26H,14H2,(H,27,28)/t22-/m0/s1 |
| Total Energy | -2105.740769 |
| Entropy | 2.978568D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2105.739825 |
| Standard InChI Key | InChIKey=YLUCZUNDTOMKSB-QFIPXVFZSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1N[C]2[N]N=C(S2)S[C@@H]([C]3[CH][CH][CH][CH][CH]3)C(=O)C4=C5C=CC=C[C]5NC4 |
| SMILES | O=C(C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@H]([C]1[CH][CH][CH][CH][CH]1)SC1=N[N][C](S1)N[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2105.828631 |
| Thermal correction to Energy | 0.430428 |
| Thermal correction to Enthalpy | 0.431373 |
| Thermal correction to Gibbs energy | 0.342566 |
