| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1F)c2nnc3n2N[C@@H](S3)[C@@H]4C(=CN=N4)Br)F |
| Molar mass | 383.96043 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55494 |
| Number of basis functions | 363 |
| Zero Point Vibrational Energy | 0.206187 |
| InChI | InChI=1/C12H7BrF2N6S/c13-7-4-16-17-9(7)11-20-21-10(18-19-12(21)22-11)6-3-5(14)1-2-8(6)15/h1-4,9,11,20H/t9-,11-/m0/s1 |
| Number of occupied orbitals | 95 |
| Energy at 0K | -3951.08834 |
| Input SMILES | BrC1=CN=N[C@@H]1[C@H]1Nn2c(S1)nnc2c1cc(F)ccc1F |
| Number of orbitals | 363 |
| Number of virtual orbitals | 268 |
| Standard InChI | InChI=1S/C12H7BrF2N6S/c13-7-4-16-17-9(7)11-20-21-10(18-19-12(21)22-11)6-3-5(14)1-2-8(6)15/h1-4,9,11,20H/t9-,11-/m0/s1 |
| Total Energy | -3951.071635 |
| Entropy | 2.210297D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3951.07069 |
| Standard InChI Key | InChIKey=JSBAYNQPZZAATF-ONGXEEELSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](F)[C]([CH]1)[C]2[N][N][C]3S[C@H](NN23)[C@H]4N=NC=C4Br |
| SMILES | BrC1=CN=N[C@@H]1[C@H]1N[N@@]2[C]([N][N][C]2[C]2[CH][C]([CH][CH][C]2F)F)S1 |
| Gibbs energy | -3951.13659 |
| Thermal correction to Energy | 0.222893 |
| Thermal correction to Enthalpy | 0.223837 |
| Thermal correction to Gibbs energy | 0.157938 |
