| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(cc1OC(=O)C(C)(C)C)oc(c(c2=O)c3nc4ccccc4n3C)CCCC(=O)[O-] |
| Molar mass | 489.20256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.25914 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.563081 |
| InChI | InChI=1/C28H29N2O6/c1-6-16-14-17-22(15-21(16)36-27(34)28(2,3)4)35-20(12-9-13-23(31)32)24(25(17)33)26-29-18-10-7-8-11-19(18)30(26)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1634.802139 |
| Input SMILES | CCc1cc2c(cc1OC(=O)C(C)(C)C)oc(c(c2=O)c1nc2c(n1C)cccc2)CCCC(=O)[O-] |
| Number of orbitals | 598 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H29N2O6/c1-6-16-14-17-22(15-21(16)36-27(34)28(2,3)4)35-20(12-9-13-23(31)32)24(25(17)33)26-29-18-10-7-8-11-19(18)30(26)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3 |
| Total Energy | -1634.76951 |
| Entropy | 3.476304D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1634.768565 |
| Standard InChI Key | InChIKey=RENLWPTXYUJWAA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][C]2[C]([CH][C]1OC(=O)C(C)(C)C)OC(=C(C2=O)C3=N[C]4[CH][CH][CH][CH][C]4N3C)CCC[C]([O])[O] |
| SMILES | CC[C]1[CH][C]2[C]([CH][C]1OC(=O)C(C)(C)C)OC(=C(C2=O)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1C)CCC[C]([O])[O] |
| Gibbs energy | -1634.872211 |
| Thermal correction to Energy | 0.59571 |
| Thermal correction to Enthalpy | 0.596654 |
| Thermal correction to Gibbs energy | 0.493009 |
