| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)/C=C\2/C(=O)c3c(cc(c(c3O2)CN4CCN(CC4)c5cccc[nH+]5)O)C |
| Molar mass | 442.21307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.8545 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.545859 |
| InChI | InChI=1/C27H28N3O3/c1-18-6-5-7-20(14-18)16-23-26(32)25-19(2)15-22(31)21(27(25)33-23)17-29-10-12-30(13-11-29)24-8-3-4-9-28-24/h3-9,14-16,28,31H,10-13,17H2,1-2H3/b23-16- |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1425.943621 |
| Input SMILES | Cc1cccc(c1)/C=C/1\Oc2c(C1=O)c(C)cc(c2CN1CCN(CC1)c1cccc[nH+]1)O |
| Number of orbitals | 551 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C27H28N3O3/c1-18-6-5-7-20(14-18)16-23-26(32)25-19(2)15-22(31)21(27(25)33-23)17-29-10-12-30(13-11-29)24-8-3-4-9-28-24/h3-9,14-16,28,31H,10-13,17H2,1-2H3/b23-16- |
| Total Energy | -1425.916126 |
| Entropy | 3.098206D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1425.915182 |
| Standard InChI Key | InChIKey=QYCHBNVDYPATJF-KQWNVCNZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)\C=C2/O[C]3[C](CN4CCN(CC4)[C]5NC=CC=C5)[C](O)[CH][C](C)[C]3C2=O |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)/C=C/1\O[C]2[C]([C]([CH][C]([C]2CN2CC[N@@]([C]3[CH]=[CH][CH]=CN3)CC2)O)C)C1=O |
| Gibbs energy | -1426.007555 |
| Thermal correction to Energy | 0.573354 |
| Thermal correction to Enthalpy | 0.574298 |
| Thermal correction to Gibbs energy | 0.481925 |
