| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1/C=N/Nc2[nH]nc(n2)SCC(=O)NNC(=O)C(F)(F)F)Br |
| Molar mass | 494.99361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5182 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.310825 |
| InChI | InChI=1/C14H13BrF3N7O3S/c1-28-9-3-2-8(15)4-7(9)5-19-23-12-20-13(25-24-12)29-6-10(26)21-22-11(27)14(16,17)18/h2-5H,6H2,1H3,(H,21,26)(H,22,27)(H2,20,23,24,25)/b19-5+/f/h21-24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -4408.76788 |
| Input SMILES | COc1ccc(cc1/C=N/Nc1[nH]nc(n1)SCC(=O)NNC(=O)C(F)(F)F)Br |
| Number of orbitals | 480 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C14H13BrF3N7O3S/c1-28-9-3-2-8(15)4-7(9)5-19-23-12-20-13(25-24-12)29-6-10(26)21-22-11(27)14(16,17)18/h2-5H,6H2,1H3,(H,21,26)(H,22,27)(H2,20,23,24,25)/b19-5+ |
| Total Energy | -4408.74361 |
| Entropy | 2.856448D-04 |
| Number of imaginary frequencies | 5 |
| Enthalpy | -4408.742666 |
| Standard InChI Key | InChIKey=YLLXCOMCMNGVTL-PTXOJBNSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](Br)[CH][C]1\C=N\N[C]2[N][C]([N]N2)SCC(=O)NNC(=O)C(F)(F)F |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1/C=N/N[C]1[N][C]([N]N1)SCC(=O)NNC(=O)C(F)(F)F)Br |
| Gibbs energy | -4408.827831 |
| Thermal correction to Energy | 0.335095 |
| Thermal correction to Enthalpy | 0.336039 |
| Thermal correction to Gibbs energy | 0.250873 |
