| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2=C([C@@H](C1C(=O)OCCOC)c3cc(c(c(c3)OC)[O-])[N+](=O)[O-])C(=O)C[C@H](C2)c4cccs4 |
| Molar mass | 513.13316 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.98103 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.510363 |
| InChI | InChI=1/C25H25N2O8S/c1-13-21(25(30)35-7-6-33-2)22(15-10-17(27(31)32)24(29)19(12-15)34-3)23-16(26-13)9-14(11-18(23)28)20-5-4-8-36-20/h4-5,8,10,12,14,21-22H,6-7,9,11H2,1-3H3/t14-,21-,22+/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2065.930574 |
| Input SMILES | COCCOC(=O)C1C(=NC2=C([C@@H]1c1cc(OC)c(c(c1)[N+](=O)[O-])[O-])C(=O)C[C@H](C2)c1cccs1)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C25H25N2O8S/c1-13-21(25(30)35-7-6-33-2)22(15-10-17(27(31)32)24(29)19(12-15)34-3)23-16(26-13)9-14(11-18(23)28)20-5-4-8-36-20/h4-5,8,10,12,14,21-22H,6-7,9,11H2,1-3H3/t14-,21-,22+/m0/s1 |
| Total Energy | -2065.898203 |
| Entropy | 3.489284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2065.897259 |
| Standard InChI Key | InChIKey=XZOZPLWUKUITDM-JQOQJDEVSA-N |
| Final Isomeric SMILES | COCCOC(=O)[C@@H]1[C@@H](C2=C[C](N([O])[O])C(=O)C(=C2)OC)C3=C(C[C@@H](CC3=O)c4sccc4)N=C1C |
| SMILES | COCCOC(=O)[C@H]1C(=NC2=C([C@@H]1[C]1[CH]=C(OC)[C]([C]([CH]=1)[N]([O])[O])=O)C(=O)C[C@H](C2)C1=[CH][CH]=CS1)C |
| Gibbs energy | -2066.001292 |
| Thermal correction to Energy | 0.542734 |
| Thermal correction to Enthalpy | 0.543679 |
| Thermal correction to Gibbs energy | 0.439645 |
