GENERAL INFO

Title: 000244550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O4
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: -1019.86405328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7620 7.5510 0.0002 7.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4068 -110.3271 -117.5357 -11.7913 0.0085 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1019.86406097 Eh
Zero-point correction 0.218745 Eh
Thermal correction to Energy 0.235597 Eh
Thermal correction to Enthalpy 0.236541 Eh
Thermal correction to Gibbs Free Energy 0.171581 Eh
Sum of electronic and zero-point Energies -1019.645316 Eh
Sum of electronic and thermal Energies -1019.628464 Eh
Sum of electronic and thermal Enthalpies -1019.627520 Eh
Sum of electronic and thermal Free Energies -1019.692480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8462 7.5309 -0.0032 7.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0923 -109.9005 -117.5357 -13.1263 0.0149 0.0068

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