| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@@H](c3c([nH]c(=O)[nH]c3=O)N2)c4ccc(o4)c5ccccc5[N+](=O)[O-])C(=O)C1)C |
| Molar mass | 448.13828 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77343 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.441852 |
| InChI | InChI=1/C23H20N4O6/c1-23(2)9-12-17(14(28)10-23)18(19-20(24-12)25-22(30)26-21(19)29)16-8-7-15(33-16)11-5-3-4-6-13(11)27(31)32/h3-8,18H,9-10H2,1-2H3,(H3,24,25,26,29,30)/t18-/m0/s1/f/h24-26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1549.082288 |
| Input SMILES | O=c1[nH]c2NC3=C([C@@H](c2c(=O)[nH]1)c1ccc(o1)c1ccccc1[N+](=O)[O-])C(=O)CC(C3)(C)C |
| Number of orbitals | 535 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H20N4O6/c1-23(2)9-12-17(14(28)10-23)18(19-20(24-12)25-22(30)26-21(19)29)16-8-7-15(33-16)11-5-3-4-6-13(11)27(31)32/h3-8,18H,9-10H2,1-2H3,(H3,24,25,26,29,30)/t18-/m0/s1 |
| Total Energy | -1549.056339 |
| Entropy | 2.817642D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1549.055395 |
| Standard InChI Key | InChIKey=UVJGXFOLGGCOLZ-SFHVURJKSA-N |
| Final Isomeric SMILES | CC1(C)CC(=O)C2=C(C1)NC3=C([C@H]2c4oc(cc4)[C]5[CH][CH][CH][CH][C]5N([O])[O])C(=O)NC(=O)N3 |
| SMILES | O=c1[nH]c2NC3=C([C@@H](c2c(=O)[nH]1)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C(=O)CC(C3)(C)C |
| Gibbs energy | -1549.139403 |
| Thermal correction to Energy | 0.467802 |
| Thermal correction to Enthalpy | 0.468746 |
| Thermal correction to Gibbs energy | 0.384738 |
