| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3ccccc3OC)c4cccc(c4)[N+](=O)[O-])C(=O)OCCOC |
| Molar mass | 492.18965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59467 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.556559 |
| InChI | InChI=1/C27H30N2O7/c1-16-24(27(31)36-12-11-34-2)25(17-7-6-8-19(13-17)29(32)33)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)35-3/h4-10,13,18,25,28,32-33H,11-12,14-15H2,1-3H3/t18-,25-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1671.007016 |
| Input SMILES | COCCOC(=O)C1=C(C)NC2=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)C[C@H](C2)c1ccccc1OC |
| Number of orbitals | 596 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H30N2O7/c1-16-24(27(31)36-12-11-34-2)25(17-7-6-8-19(13-17)29(32)33)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)35-3/h4-10,13,18,25,28,32-33H,11-12,14-15H2,1-3H3/t18-,25-/m0/s1 |
| Total Energy | -1670.975223 |
| Entropy | 3.401711D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1670.974278 |
| Standard InChI Key | InChIKey=YMJUXHCJCIETQA-BVZFJXPGSA-N |
| Final Isomeric SMILES | COCCOC(=O)C1=C(C)NC2=C([C@H]1c3cccc(c3)N(O)O)C(=O)C[C@H](C2)c4ccccc4OC |
| SMILES | COCCOC(=O)C1=C(C)NC2=C([C@H]1c1cccc(c1)N(O)O)C(=O)C[C@H](C2)c1ccccc1OC |
| Gibbs energy | -1671.0757 |
| Thermal correction to Energy | 0.588353 |
| Thermal correction to Enthalpy | 0.589298 |
| Thermal correction to Gibbs energy | 0.487876 |
