| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)c2c3c(c(=O)n(n2)CC(=O)Nc4ccc(cc4)Br)nc(s3)N5CCCCC5 |
| Molar mass | 513.04702 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13425 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.431465 |
| InChI | InChI=1/C22H20BrN5O3S/c23-14-6-8-15(9-7-14)24-17(29)13-28-21(30)19-20(18(26-28)16-5-4-12-31-16)32-22(25-19)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H,24,29)/f/h24H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4308.536092 |
| Input SMILES | O=C(Cn1nc(c2ccco2)c2c(c1=O)nc(s2)N1CCCCC1)Nc1ccc(cc1)Br |
| Number of orbitals | 539 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C22H20BrN5O3S/c23-14-6-8-15(9-7-14)24-17(29)13-28-21(30)19-20(18(26-28)16-5-4-12-31-16)32-22(25-19)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H,24,29) |
| Total Energy | -4308.509876 |
| Entropy | 3.057454D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4308.508932 |
| Standard InChI Key | InChIKey=YWGWMGJHBHTRHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN2N=C([C]3S[C]([N][C]3C2=O)N4CCCCC4)c5occc5 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)Br)CN1N=C(C2=[CH][CH]=CO2)[C]2[C]([N][C](S2)N2CCCCC2)C1=O |
| Gibbs energy | -4308.60009 |
| Thermal correction to Energy | 0.457681 |
| Thermal correction to Enthalpy | 0.458625 |
| Thermal correction to Gibbs energy | 0.367467 |
