| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccccc1C(C)C)Sc2nnc(n2N)c3ccccc3Br |
| Molar mass | 459.07284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65645 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.427943 |
| InChI | InChI=1/C20H22BrN5OS/c1-12(2)14-8-5-7-11-17(14)23-19(27)13(3)28-20-25-24-18(26(20)22)15-9-4-6-10-16(15)21/h4-13H,22H2,1-3H3,(H,23,27)/t13-/m0/s1/f/h23H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4084.218454 |
| Input SMILES | O=C([C@@H](Sc1nnc(n1N)c1ccccc1Br)C)Nc1ccccc1C(C)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H22BrN5OS/c1-12(2)14-8-5-7-11-17(14)23-19(27)13(3)28-20-25-24-18(26(20)22)15-9-4-6-10-16(15)21/h4-13H,22H2,1-3H3,(H,23,27)/t13-/m0/s1 |
| Total Energy | -4084.192518 |
| Entropy | 2.985075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4084.191574 |
| Standard InChI Key | InChIKey=SWKWKXOLYSJGBP-ZDUSSCGKSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][CH][C]1NC(=O)[C@H](C)S[C]2[N]N=C([C]3[CH][CH][CH][CH][C]3Br)N2N |
| SMILES | O=C([C@@H](S[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1Br)C)N[C]1[CH][CH][CH][CH][C]1C(C)C |
| Gibbs energy | -4084.280574 |
| Thermal correction to Energy | 0.453879 |
| Thermal correction to Enthalpy | 0.454824 |
| Thermal correction to Gibbs energy | 0.365823 |
