| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)CCN3[C@@H](C4=C(N=N[C@H]4C3=O)c5ccc(cc5)Br)c6ccccn6 |
| Molar mass | 498.09295 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.39436 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.4569 |
| InChI | InChI=1/C26H21BrN5O/c27-18-10-8-16(9-11-18)23-22-24(31-30-23)26(33)32(25(22)21-7-3-4-13-28-21)14-12-17-15-29-20-6-2-1-5-19(17)20/h1-11,13,24-25,29H,12,14-15H2/t24-,25-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -3913.090755 |
| Input SMILES | Brc1ccc(cc1)C1=C2[C@@H](N=N1)C(=O)N([C@@H]2c1ccccn1)CCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H21BrN5O/c27-18-10-8-16(9-11-18)23-22-24(31-30-23)26(33)32(25(22)21-7-3-4-13-28-21)14-12-17-15-29-20-6-2-1-5-19(17)20/h1-11,13,24-25,29H,12,14-15H2/t24-,25-/m1/s1 |
| Total Energy | -3913.065633 |
| Entropy | 2.908335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3913.064689 |
| Standard InChI Key | InChIKey=IICFTGJTHJXOIF-JWQCQUIFSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)C2=C3[C@@H](N=N2)C(=O)N(CCC4=C5C=CC=C[C]5NC4)[C@@H]3[C]6[CH][CH][CH][CH][N]6 |
| SMILES | O=C1[C@@H]2N=NC(=C2[C@H](N1CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][CH][CH][N]1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3913.151401 |
| Thermal correction to Energy | 0.482023 |
| Thermal correction to Enthalpy | 0.482967 |
| Thermal correction to Gibbs energy | 0.396255 |
