GENERAL INFO

Title: 000291444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1286.70345366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8176 0.6816 0.1272 7.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6956 -147.8027 -149.3362 -9.5663 10.3194 -2.6530

JOB |

Energies

Energy Value Units
SCF Done: -1286.70347373 Eh
Zero-point correction 0.286777 Eh
Thermal correction to Energy 0.310260 Eh
Thermal correction to Enthalpy 0.311204 Eh
Thermal correction to Gibbs Free Energy 0.230019 Eh
Sum of electronic and zero-point Energies -1286.416697 Eh
Sum of electronic and thermal Energies -1286.393214 Eh
Sum of electronic and thermal Enthalpies -1286.392270 Eh
Sum of electronic and thermal Free Energies -1286.473454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7188 -0.9699 -1.0403 7.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7880 -146.4588 -148.3049 -8.8564 -1.5384 4.0376

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