GENERAL INFO

Title: 000095035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 4
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: -867.874013943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4896 -1.2884 0.5479 5.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4781 -106.4280 -96.6785 1.5441 0.2356 2.3128

JOB |

Energies

Energy Value Units
SCF Done: -867.873996323 Eh
Zero-point correction 0.197915 Eh
Thermal correction to Energy 0.213741 Eh
Thermal correction to Enthalpy 0.214685 Eh
Thermal correction to Gibbs Free Energy 0.153400 Eh
Sum of electronic and zero-point Energies -867.676082 Eh
Sum of electronic and thermal Energies -867.660255 Eh
Sum of electronic and thermal Enthalpies -867.659311 Eh
Sum of electronic and thermal Free Energies -867.720597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3187 1.9510 -0.0096 5.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7991 -106.7462 -96.1882 1.1305 0.0380 -0.0673

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