| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)C(=O)CCc2c(nc(nn2)c3ccc(c(c3)OC)OCC4CCC4)[O-] |
| Molar mass | 497.24001 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68936 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.616573 |
| InChI | InChI=1/C26H33N4O6/c1-3-35-26(33)19-8-5-13-30(15-19)23(31)12-10-20-25(32)27-24(29-28-20)18-9-11-21(22(14-18)34-2)36-16-17-6-4-7-17/h9,11,14,17,19H,3-8,10,12-13,15-16H2,1-2H3/t19-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1670.163022 |
| Input SMILES | CCOC(=O)[C@H]1CCCN(C1)C(=O)CCc1nnc(nc1[O-])c1ccc(c(c1)OC)OCC1CCC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H33N4O6/c1-3-35-26(33)19-8-5-13-30(15-19)23(31)12-10-20-25(32)27-24(29-28-20)18-9-11-21(22(14-18)34-2)36-16-17-6-4-7-17/h9,11,14,17,19H,3-8,10,12-13,15-16H2,1-2H3/t19-/m0/s1 |
| Total Energy | -1670.129945 |
| Entropy | 3.589401D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1670.129001 |
| Standard InChI Key | InChIKey=HSKWQCUPWZJFFO-IBGZPJMESA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1CCCN(C1)C(=O)CCC2=N[N][C]([N]C2=O)[C]3[CH][CH][C](OCC4CCC4)[C]([CH]3)OC |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)C(=O)CCC1=[N][N][C]([N][C]1=O)[C]1[CH][CH][C]([C]([CH]1)OC)OCC1CCC1 |
| Gibbs energy | -1670.236019 |
| Thermal correction to Energy | 0.64965 |
| Thermal correction to Enthalpy | 0.650594 |
| Thermal correction to Gibbs energy | 0.543576 |
