| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCNC(=O)NC(=O)CSc1nnc(n1c2ccccc2C(F)(F)F)c3cccc(c3)Cl |
| Molar mass | 495.07436 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.008 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.390075 |
| InChI | InChI=1/C21H17ClF3N5O2S/c1-2-10-26-19(32)27-17(31)12-33-20-29-28-18(13-6-5-7-14(22)11-13)30(20)16-9-4-3-8-15(16)21(23,24)25/h2-9,11H,1,10,12H2,(H2,26,27,31,32)/f/h26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2382.029108 |
| Input SMILES | C=CCNC(=O)NC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1cccc(c1)Cl |
| Number of orbitals | 537 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H17ClF3N5O2S/c1-2-10-26-19(32)27-17(31)12-33-20-29-28-18(13-6-5-7-14(22)11-13)30(20)16-9-4-3-8-15(16)21(23,24)25/h2-9,11H,1,10,12H2,(H2,26,27,31,32) |
| Total Energy | -2382.00008 |
| Entropy | 3.263928D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2381.999136 |
| Standard InChI Key | InChIKey=CZKOYBYJMXQXSU-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][CH][CH][C]1N2[C]([N]N=C2[C]3[CH][CH][CH][C](Cl)[CH]3)SCC(=O)NC(=O)NCC=C |
| SMILES | C=CCNC(=O)NC(=O)CS[C]1[N][N]=C(N1[C]1[CH][CH][CH][CH][C]1C(F)(F)F)[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -2382.09645 |
| Thermal correction to Energy | 0.419104 |
| Thermal correction to Enthalpy | 0.420048 |
| Thermal correction to Gibbs energy | 0.322734 |
