| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOCCOC(=O)C1=C(NC2=C([C@H]1c3ccc(cc3)[N+](=O)[O-])C(=O)CC(C2)(C)C)C |
| Molar mass | 442.21039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48038 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.554534 |
| InChI | InChI=1/C24H30N2O6/c1-5-10-31-11-12-32-23(28)20-15(2)25-18-13-24(3,4)14-19(27)22(18)21(20)16-6-8-17(9-7-16)26(29)30/h6-9,21,25H,5,10-14H2,1-4H3/t21-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1483.730328 |
| Input SMILES | CCCOCCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)[N+](=O)[O-])C(=O)CC(C2)(C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H30N2O6/c1-5-10-31-11-12-32-23(28)20-15(2)25-18-13-24(3,4)14-19(27)22(18)21(20)16-6-8-17(9-7-16)26(29)30/h6-9,21,25H,5,10-14H2,1-4H3/t21-/m0/s1 |
| Total Energy | -1483.700142 |
| Entropy | 3.252658D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1483.699197 |
| Standard InChI Key | InChIKey=YAMIDXQFLFQBPD-NRFANRHFSA-N |
| Final Isomeric SMILES | CCCOCCOC(=O)C1=C(C)NC2=C([C@H]1[C]3[CH][CH][C]([CH][CH]3)N([O])[O])C(=O)CC(C)(C)C2 |
| SMILES | CCCOCCOC(=O)C1=C(C)NC2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C(=O)CC(C2)(C)C |
| Gibbs energy | -1483.796175 |
| Thermal correction to Energy | 0.584721 |
| Thermal correction to Enthalpy | 0.585665 |
| Thermal correction to Gibbs energy | 0.488687 |
