| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\NC(=O)CSc1nnc(n1c2ccc(cc2)Br)c3ccncc3)/c4ccccc4 |
| Molar mass | 506.05244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90515 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.415408 |
| InChI | InChI=1/C23H19BrN6OS/c1-16(17-5-3-2-4-6-17)26-27-21(31)15-32-23-29-28-22(18-11-13-25-14-12-18)30(23)20-9-7-19(24)8-10-20/h2-14H,15H2,1H3,(H,27,31)/b26-16+/f/h27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -4250.52809 |
| Input SMILES | O=C(CSc1nnc(n1c1ccc(cc1)Br)c1ccncc1)N/N=C(/c1ccccc1)\C |
| Number of orbitals | 537 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H19BrN6OS/c1-16(17-5-3-2-4-6-17)26-27-21(31)15-32-23-29-28-22(18-11-13-25-14-12-18)30(23)20-9-7-19(24)8-10-20/h2-14H,15H2,1H3,(H,27,31)/b26-16+ |
| Total Energy | -4250.500955 |
| Entropy | 3.143049D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4250.500011 |
| Standard InChI Key | InChIKey=RPDLLQCFQLKVSP-WGOQTCKBSA-N |
| Final Isomeric SMILES | CC(=N/NC(=O)CS[C]1[N]N=C([C]2[CH][CH][N][CH][CH]2)N1[C]3[CH][CH][C](Br)[CH][CH]3)\[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(N/N=C(/[C]1[CH][CH][CH][CH][CH]1)\C)CS[C]1[N][N]=C(N1[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -4250.593721 |
| Thermal correction to Energy | 0.442544 |
| Thermal correction to Enthalpy | 0.443488 |
| Thermal correction to Gibbs energy | 0.349777 |
