| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccccc1Br)Sc2nnc(s2)N |
| Molar mass | 357.95577 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89917 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.233656 |
| InChI | InChI=1/C11H11BrN4OS2/c1-6(18-11-16-15-10(13)19-11)9(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,15)(H,14,17)/t6-/m1/s1/f/h14H,13H2 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -4080.269065 |
| Input SMILES | O=C([C@H](Sc1nnc(s1)N)C)Nc1ccccc1Br |
| Number of orbitals | 330 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C11H11BrN4OS2/c1-6(18-11-16-15-10(13)19-11)9(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,15)(H,14,17)/t6-/m1/s1 |
| Total Energy | -4080.25128 |
| Entropy | 2.365185D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4080.250335 |
| Standard InChI Key | InChIKey=QXSAVKLGILYCLR-ZCFIWIBFSA-N |
| Final Isomeric SMILES | C[C@@H](Sc1sc(N)nn1)C(=O)N[C]2[CH][CH][CH][CH][C]2Br |
| SMILES | O=C([C@H](Sc1nnc(s1)N)C)N[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -4080.320853 |
| Thermal correction to Energy | 0.251442 |
| Thermal correction to Enthalpy | 0.252386 |
| Thermal correction to Gibbs energy | 0.181868 |
