| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1CC(=C(c2c1cc3c(c2)OCO3)[O-])C(=O)NCC(=O)NCCC4=c5cc(ccc5=[NH+]C4)OC |
| Molar mass | 492.20088 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.75271 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.559721 |
| InChI | InChI=1/C26H28N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-5-4-16(34-2)8-17(15)20/h4-5,8-10,28H,3,6-7,11-14H2,1-2H3,(H,27,31)(H,29,33)/f/h27,29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1667.193341 |
| Input SMILES | CCN1CC(=C(c2c1cc1OCOc1c2)[O-])C(=O)NCC(=O)NCCC1=c2cc(OC)ccc2=[NH+]C1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H28N4O6/c1-3-30-13-19(25(32)18-9-22-23(10-21(18)30)36-14-35-22)26(33)29-12-24(31)27-7-6-15-11-28-20-5-4-16(34-2)8-17(15)20/h4-5,8-10,28H,3,6-7,11-14H2,1-2H3,(H,27,31)(H,29,33) |
| Total Energy | -1667.162919 |
| Entropy | 3.227805D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.161975 |
| Standard InChI Key | InChIKey=IMGLCEFOOSYEQI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1C[C]([C]([O])[C]2[CH][C]3OCO[C]3[CH][C]12)C(=O)NCC(=O)NCC[C]4CN[C]5C=CC(=C[C]45)OC |
| SMILES | CCN1C[C]([C](=O)NCC(=O)NCC[C]2[C]3[CH]=[C]([CH]=[CH][C]3[NH]C2)OC)[C]([O])[C]2[C]1[CH][C]1[C]([CH]2)OCO1 |
| Gibbs energy | -1667.258212 |
| Thermal correction to Energy | 0.590143 |
| Thermal correction to Enthalpy | 0.591088 |
| Thermal correction to Gibbs energy | 0.494851 |
