| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@H]2[C@@H]3C(=c4ccccc4=[NH+]3)C[C@@H]5N2C(=O)CN(C5=O)Cc6ccccc6 |
| Molar mass | 482.20798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.33368 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.564185 |
| InChI | InChI=1/C29H28N3O4/c1-35-24-13-12-19(14-25(24)36-2)28-27-21(20-10-6-7-11-22(20)30-27)15-23-29(34)31(17-26(33)32(23)28)16-18-8-4-3-5-9-18/h3-14,23,27-28,30H,15-17H2,1-2H3/t23-,27-,28-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1576.51352 |
| Input SMILES | COc1cc(ccc1OC)[C@@H]1N2C(=O)CN(C(=O)[C@@H]2CC2=c3c(=[NH+][C@H]12)cccc3)Cc1ccccc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H28N3O4/c1-35-24-13-12-19(14-25(24)36-2)28-27-21(20-10-6-7-11-22(20)30-27)15-23-29(34)31(17-26(33)32(23)28)16-18-8-4-3-5-9-18/h3-14,23,27-28,30H,15-17H2,1-2H3/t23-,27-,28-/m0/s1 |
| Total Energy | -1576.48472 |
| Entropy | 3.136508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.483776 |
| Standard InChI Key | InChIKey=FNVPUKXPMJPSBC-RNCAPKPVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2[C@H]3N[C]4C=CC=CC4=C3C[C@@H]5N2C(=O)CN(C[C]6[CH][CH][CH][CH][CH]6)C5=O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1N2C(=O)C[N]([C](=O)[C@@H]2CC2=[C]3[C]([NH][C@H]12)[CH]=[CH][CH]=[CH]3)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1576.577291 |
| Thermal correction to Energy | 0.592985 |
| Thermal correction to Enthalpy | 0.59393 |
| Thermal correction to Gibbs energy | 0.500415 |
