Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1cc(c(n1c2ccc3c(c2)OCO3)C)C(=O)COc4ccc(cc4C(=O)[O-])C(=O)[O-] |
Molar mass | 435.09542 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 8.49152 |
Number of basis functions | 514 |
Zero Point Vibrational Energy | 0.39063 |
InChI | InChI=1/C23H17NO8/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)18(25)10-30-19-5-3-14(22(26)27)8-17(19)23(28)29/h3-9H,10-11H2,1-2H3 |
Number of occupied orbitals | 114 |
Energy at 0K | -1533.796564 |
Input SMILES | [O-]C(=O)c1ccc(c(c1)C(=O)[O-])OCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCO2)C |
Number of orbitals | 514 |
Number of virtual orbitals | 400 |
Standard InChI | InChI=1S/C23H17NO8/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)18(25)10-30-19-5-3-14(22(26)27)8-17(19)23(28)29/h3-9H,10-11H2,1-2H3 |
Total Energy | -1533.77012 |
Entropy | 2.977998D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1533.769176 |
Standard InChI Key | InChIKey=OOMIDEUQMZDVQR-UHFFFAOYSA-N |
Final Isomeric SMILES | Cc1cc(c(C)n1[C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)CO[C]4[CH][CH][C]([CH][C]4C([O])=O)C([O])=O |
SMILES | O=C([C]1[CH]=C(N(C=1C)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C)CO[C]1[CH][CH][C]([CH][C]1[C]([O])=O)[C]([O])=O |
Gibbs energy | -1533.857965 |
Thermal correction to Energy | 0.417074 |
Thermal correction to Enthalpy | 0.418018 |
Thermal correction to Gibbs energy | 0.329229 |