| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCNC(=O)c1c2c(sc1NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])/C#N)CCCC2 |
| Molar mass | 454.13109 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.78077 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.455103 |
| InChI | InChI=1/C22H22N4O5S/c1-31-11-10-24-21(28)19-16-7-3-5-9-18(16)32-22(19)25-20(27)15(13-23)12-14-6-2-4-8-17(14)26(29)30/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,24,28)(H,25,27)/b15-12+/f/h24-25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1834.958039 |
| Input SMILES | COCCNC(=O)c1c(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])/C#N)sc2c1CCCC2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H22N4O5S/c1-31-11-10-24-21(28)19-16-7-3-5-9-18(16)32-22(19)25-20(27)15(13-23)12-14-6-2-4-8-17(14)26(29)30/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,24,28)(H,25,27)/b15-12+ |
| Total Energy | -1834.929569 |
| Entropy | 3.134731D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1834.928625 |
| Standard InChI Key | InChIKey=SKHZNDSZBMFPME-NTCAYCPXSA-N |
| Final Isomeric SMILES | COCCNC(=O)c1c(NC(=O)\C(=C\[C]2[CH][CH][CH][CH][C]2N([O])[O])C#N)sc3CCCCc13 |
| SMILES | COCCNC(=O)[C]1=[C](SC2=[C]1CCCC2)NC(=O)/C(=C/[C]1[CH][CH][CH][CH][C]1[N]([O])[O])/C#N |
| Gibbs energy | -1835.022087 |
| Thermal correction to Energy | 0.483573 |
| Thermal correction to Enthalpy | 0.484517 |
| Thermal correction to Gibbs energy | 0.391055 |
