| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/N(C)Cc3ccccc3)\[O-])c4ccc(cc4)F)C(=O)N(C)C(C)C |
| Molar mass | 505.20735 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.63574 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.572895 |
| InChI | InChI=1/C28H30FN4O2S/c1-18(2)32(5)27(35)25-19(3)30-28-33(26(25)21-11-13-22(29)14-12-21)23(17-36-28)15-24(34)31(4)16-20-9-7-6-8-10-20/h6-15,17-18,26H,16H2,1-5H3/t26-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1941.67718 |
| Input SMILES | Fc1ccc(cc1)[C@H]1N2C(=CSC2=NC(=C1C(=O)N(C(C)C)C)C)/C=C(/N(Cc1ccccc1)C)\[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30FN4O2S/c1-18(2)32(5)27(35)25-19(3)30-28-33(26(25)21-11-13-22(29)14-12-21)23(17-36-28)15-24(34)31(4)16-20-9-7-6-8-10-20/h6-15,17-18,26H,16H2,1-5H3/t26-/m1/s1 |
| Total Energy | -1941.64446 |
| Entropy | 3.442126D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1941.643516 |
| Standard InChI Key | InChIKey=CVIQXQJQVUYKPW-AREMUKBSSA-N |
| Final Isomeric SMILES | CC(C)N(C)C(=O)C1=C(C)[N][C]2SC=C([CH][C]([O])N(C)C[C]3[CH][CH][CH][CH][CH]3)N2[C@@H]1[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | CC(N(C(=O)C1=[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)F)[C](=CS2)[CH][C]([O])N(C[C]1[CH][CH][CH][CH][CH]1)C)C)C)C |
| Gibbs energy | -1941.746143 |
| Thermal correction to Energy | 0.605615 |
| Thermal correction to Enthalpy | 0.60656 |
| Thermal correction to Gibbs energy | 0.503933 |
