| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](c2ccncc2)[NH2+]C[C@H]3C=NN=C3c4ccc5cc(ccc5c4)OC |
| Molar mass | 435.21849 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.00145 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.534284 |
| InChI | InChI=1/C28H27N4O/c1-19-3-5-20(6-4-19)27(21-11-13-29-14-12-21)30-17-25-18-31-32-28(25)24-8-7-23-16-26(33-2)10-9-22(23)15-24/h3-16,18,25,27H,17,30H2,1-2H3/t25-,27+/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1367.895421 |
| Input SMILES | COc1ccc2c(c1)ccc(c2)C1=NN=C[C@@H]1C[NH2+][C@H](c1ccc(cc1)C)c1ccncc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C28H27N4O/c1-19-3-5-20(6-4-19)27(21-11-13-29-14-12-21)30-17-25-18-31-32-28(25)24-8-7-23-16-26(33-2)10-9-22(23)15-24/h3-16,18,25,27H,17,30H2,1-2H3/t25-,27+/m0/s1 |
| Total Energy | -1367.868526 |
| Entropy | 3.071675D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1367.867581 |
| Standard InChI Key | InChIKey=IHDOAOSXXMFUBS-AHKZPQOWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2C=C[C]([CH][C]2C=C1)C3=NN=C[C@@H]3C[NH2][C@@H]([C]4[CH][CH][N][CH][CH]4)[C]5[CH][CH][C](C)[CH][CH]5 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]1)[CH]=[CH][C]([CH]2)C1=NN=C[C@@H]1C[NH2][C@H]([C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1367.959163 |
| Thermal correction to Energy | 0.561179 |
| Thermal correction to Enthalpy | 0.562123 |
| Thermal correction to Gibbs energy | 0.470542 |
