| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(CCC1CCOCC1)C(=O)C[C@@H]2C(=O)NCC[NH+]2Cc3cccc4c3cccc4 |
| Molar mass | 424.26002 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36664 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.61284 |
| InChI | InChI=1/C25H34N3O3/c1-27(13-9-19-10-15-31-16-11-19)24(29)17-23-25(30)26-12-14-28(23)18-21-7-4-6-20-5-2-3-8-22(20)21/h2-8,19,23,28H,9-18H2,1H3,(H,26,30)/t23-/m1/s1/f/h26H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1353.67578 |
| Input SMILES | O=C1NCC[NH+]([C@@H]1CC(=O)N(CCC1CCOCC1)C)Cc1cccc2c1cccc2 |
| Number of orbitals | 533 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C25H34N3O3/c1-27(13-9-19-10-15-31-16-11-19)24(29)17-23-25(30)26-12-14-28(23)18-21-7-4-6-20-5-2-3-8-22(20)21/h2-8,19,23,28H,9-18H2,1H3,(H,26,30)/t23-/m1/s1 |
| Total Energy | -1353.649013 |
| Entropy | 3.009458D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1353.648069 |
| Standard InChI Key | InChIKey=OBNYXPFOTGWHAC-HSZRJFAPSA-N |
| Final Isomeric SMILES | CN(CCC1CCOCC1)[C]([O])C[C@H]2[NH](CCNC2=O)C[C]3[CH]C=C[C]4C=CC=C[C]34 |
| SMILES | O=C1NCC[NH]([C@@H]1C[C]([N](CCC1CCOCC1)C)[O])C[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1353.737796 |
| Thermal correction to Energy | 0.639607 |
| Thermal correction to Enthalpy | 0.640551 |
| Thermal correction to Gibbs energy | 0.550824 |
