| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(c(c1)O)/C=N/NC(=O)CSc2nnc(n2N)c3ccccc3Br |
| Molar mass | 517.08956 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30487 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.475326 |
| InChI | InChI=1/C21H24BrN7O2S/c1-3-28(4-2)15-10-9-14(18(30)11-15)12-24-25-19(31)13-32-21-27-26-20(29(21)23)16-7-5-6-8-17(16)22/h5-12,30H,3-4,13,23H2,1-2H3,(H,25,31)/b24-12+/f/h25H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4306.90747 |
| Input SMILES | CCN(c1ccc(c(c1)O)/C=N/NC(=O)CSc1nnc(n1N)c1ccccc1Br)CC |
| Number of orbitals | 547 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C21H24BrN7O2S/c1-3-28(4-2)15-10-9-14(18(30)11-15)12-24-25-19(31)13-32-21-27-26-20(29(21)23)16-7-5-6-8-17(16)22/h5-12,30H,3-4,13,23H2,1-2H3,(H,25,31)/b24-12+ |
| Total Energy | -4306.877456 |
| Entropy | 3.305853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4306.876512 |
| Standard InChI Key | InChIKey=JRDJZQXOYSZGTI-WYMPLXKRSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C](\C=N\NC(=O)CS[C]2[N]N=C([C]3[CH][CH][CH][CH][C]3Br)N2N)[C](O)[CH]1 |
| SMILES | CCN([C]1[CH][CH][C]([C]([CH]1)O)/C=N/NC(=O)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1Br)CC |
| Gibbs energy | -4306.975076 |
| Thermal correction to Energy | 0.50534 |
| Thermal correction to Enthalpy | 0.506284 |
| Thermal correction to Gibbs energy | 0.40772 |
