| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)OCc2c3ccc(c(c3on2)CN4CCN(CC4)c5cccc[nH+]5)O |
| Molar mass | 489.2138 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.19219 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.576802 |
| InChI | InChI=1/C27H30N4O5/c1-2-34-27(33)19-6-8-20(9-7-19)35-18-23-21-10-11-24(32)22(26(21)36-29-23)17-30-13-15-31(16-14-30)25-5-3-4-12-28-25/h3-12,25,28,32H,2,13-18H2,1H3/t25-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1630.632597 |
| Input SMILES | CCOC(=O)c1ccc(cc1)OCc1noc2c1ccc(c2CN1CCN(CC1)c1cccc[nH+]1)O |
| Number of orbitals | 598 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H30N4O5/c1-2-34-27(33)19-6-8-20(9-7-19)35-18-23-21-10-11-24(32)22(26(21)36-29-23)17-30-13-15-31(16-14-30)25-5-3-4-12-28-25/h3-12,25,28,32H,2,13-18H2,1H3/t25-/m0/s1 |
| Total Energy | -1630.602839 |
| Entropy | 3.284354D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1630.601895 |
| Standard InChI Key | InChIKey=QPLIPJSVZKWXSZ-VWLOTQADSA-N |
| Final Isomeric SMILES | CCOC(=O)c1ccc(OCc2noc3c(CN4CCN(CC4)[C@@H]5NC=CC=C5)c(O)ccc23)cc1 |
| SMILES | CCOC(=O)c1ccc(cc1)OCc1noc2c1ccc(c2CN1CCN(CC1)[C@@H]1NC=CC=C1)O |
| Gibbs energy | -1630.699818 |
| Thermal correction to Energy | 0.60656 |
| Thermal correction to Enthalpy | 0.607504 |
| Thermal correction to Gibbs energy | 0.509581 |
