| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(cc4F)F)C#N)N |
| Molar mass | 410.10129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77971 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.361278 |
| InChI | InChI=1/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(14-7-4-12(22)8-16(14)23)15(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m0/s1/f/h26H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1693.195967 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1F)F)c(CSc1ccc(cc1)C)[nH]n2 |
| Number of orbitals | 471 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H16F2N4OS/c1-11-2-5-13(6-3-11)29-10-17-19-18(14-7-4-12(22)8-16(14)23)15(9-24)20(25)28-21(19)27-26-17/h2-8,18H,10,25H2,1H3,(H,26,27)/t18-/m0/s1 |
| Total Energy | -1693.171726 |
| Entropy | 2.871809D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1693.170782 |
| Standard InChI Key | InChIKey=RWZDTBWLYXBUPQ-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)SC[C]2N[N][C]3OC(=C(C#N)[C@H]([C]4[CH][CH][C](F)[CH][C]4F)[C]23)N |
| SMILES | N#CC1=C(N)O[C]2[C]([C](CS[C]3[CH][CH][C]([CH][CH]3)C)[NH][N]2)[C@H]1[C]1[CH][CH][C]([CH][C]1F)F |
| Gibbs energy | -1693.256405 |
| Thermal correction to Energy | 0.385518 |
| Thermal correction to Enthalpy | 0.386462 |
| Thermal correction to Gibbs energy | 0.300839 |
