| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)CSc1nc([nH]n1)N/N=C/c2ccccc2OCc3cccc(c3)Br |
| Molar mass | 516.09431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79467 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.48658 |
| InChI | InChI=1/C22H25BrN6O2S/c1-2-3-11-24-20(30)15-32-22-26-21(28-29-22)27-25-13-17-8-4-5-10-19(17)31-14-16-7-6-9-18(23)12-16/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,24,30)(H2,26,27,28,29)/b25-13+/f/h24,27-28H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4290.941125 |
| Input SMILES | CCCCNC(=O)CSc1n[nH]c(n1)N/N=C/c1ccccc1OCc1cccc(c1)Br |
| Number of orbitals | 549 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H25BrN6O2S/c1-2-3-11-24-20(30)15-32-22-26-21(28-29-22)27-25-13-17-8-4-5-10-19(17)31-14-16-7-6-9-18(23)12-16/h4-10,12-13H,2-3,11,14-15H2,1H3,(H,24,30)(H2,26,27,28,29)/b25-13+ |
| Total Energy | -4290.911151 |
| Entropy | 3.358343D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -4290.910207 |
| Standard InChI Key | InChIKey=PHDMEMLCMSGBDT-DHRITJCHSA-N |
| Final Isomeric SMILES | CCCCNC(=O)CS[C]1[N]N[C]([N]1)N\N=C\[C]2[CH][CH][CH][CH][C]2OC[C]3[CH][CH][CH][C](Br)[CH]3 |
| SMILES | CCCCNC(=O)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][CH][CH][C]1OC[C]1[CH][CH][CH][C]([CH]1)Br |
| Gibbs energy | -4291.010336 |
| Thermal correction to Energy | 0.516555 |
| Thermal correction to Enthalpy | 0.517499 |
| Thermal correction to Gibbs energy | 0.41737 |
