| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C([NH+]=c2c1)/C(=C/[C@H]3[C@H](N=C4C=CC=CN4C3=O)Oc5ccc(cc5)Br)/C#N |
| Molar mass | 487.06439 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.3067 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.411686 |
| InChI | InChI=1/C24H18BrN5O2/c25-16-8-10-17(11-9-16)32-23-18(24(31)30-12-4-3-7-21(30)29-23)13-15(14-26)22-27-19-5-1-2-6-20(19)28-22/h1-13,18,22-23,27-28H/b15-13+/t18-,23+/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -3910.123095 |
| Input SMILES | N#C/C(=C\[C@H]1[C@@H](Oc2ccc(cc2)Br)N=C2N(C1=O)C=CC=C2)/C1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 531 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C24H18BrN5O2/c25-16-8-10-17(11-9-16)32-23-18(24(31)30-12-4-3-7-21(30)29-23)13-15(14-26)22-27-19-5-1-2-6-20(19)28-22/h1-13,18,22-23,27-28H/b15-13+/t18-,23+/m0/s1 |
| Total Energy | -3910.098277 |
| Entropy | 2.955492D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3910.097333 |
| Standard InChI Key | InChIKey=LDMBKKLMQTYFTN-QXGGZVHMSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)O[C@H]2N=C3C=CC=CN3C(=O)[C@H]2\C=C(/C#N)C4N[C]5C=CC=C[C]5N4 |
| SMILES | N#C/C(=C\[C@H]1[C@H](N=[C]2[CH]=[CH][CH]=CN2C1=O)O[C]1[CH][CH][C]([CH][CH]1)Br)/[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 |
| Gibbs energy | -3910.185451 |
| Thermal correction to Energy | 0.436504 |
| Thermal correction to Enthalpy | 0.437448 |
| Thermal correction to Gibbs energy | 0.34933 |
