| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N(CC(=O)N/N=C/c2cc(n(c2C)c3ccccc3Br)C)S(=O)(=O)C |
| Molar mass | 516.08307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50623 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.483515 |
| InChI | InChI=1/C23H25BrN4O3S/c1-16-8-7-9-20(12-16)27(32(4,30)31)15-23(29)26-25-14-19-13-17(2)28(18(19)3)22-11-6-5-10-21(22)24/h5-14H,15H2,1-4H3,(H,26,29)/b25-14+/f/h26H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4294.725859 |
| Input SMILES | O=C(CN(S(=O)(=O)C)c1cccc(c1)C)N/N=C/c1cc(n(c1C)c1ccccc1Br)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H25BrN4O3S/c1-16-8-7-9-20(12-16)27(32(4,30)31)15-23(29)26-25-14-19-13-17(2)28(18(19)3)22-11-6-5-10-21(22)24/h5-14H,15H2,1-4H3,(H,26,29)/b25-14+ |
| Total Energy | -4294.695499 |
| Entropy | 3.355761D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4294.694555 |
| Standard InChI Key | InChIKey=YCYGUTSHUQAACG-AFUMVMLFSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N(CC(=O)N\N=C\c2cc(C)n([C]3[CH][CH][CH][CH][C]3Br)c2C)[S](C)([O])=O |
| SMILES | O=C(CN([S@@]([O])(=O)C)[C]1[CH][CH][CH][C]([CH]1)C)N/N=C/[C]1[CH]=C(N(C=1C)[C]1[CH][CH][CH][CH][C]1Br)C |
| Gibbs energy | -4294.794607 |
| Thermal correction to Energy | 0.513875 |
| Thermal correction to Enthalpy | 0.51482 |
| Thermal correction to Gibbs energy | 0.414768 |
