GENERAL INFO

Title: 000008525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 2
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: -640.173123052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1113 -2.4281 1.0693 2.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2915 -88.5737 -72.7421 -4.5386 -1.9759 -2.5345

JOB |

Energies

Energy Value Units
SCF Done: -640.173146477 Eh
Zero-point correction 0.153904 Eh
Thermal correction to Energy 0.165614 Eh
Thermal correction to Enthalpy 0.166558 Eh
Thermal correction to Gibbs Free Energy 0.115692 Eh
Sum of electronic and zero-point Energies -640.019243 Eh
Sum of electronic and thermal Energies -640.007532 Eh
Sum of electronic and thermal Enthalpies -640.006588 Eh
Sum of electronic and thermal Free Energies -640.057455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3213 2.1778 1.3361 2.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2526 -89.7668 -72.4399 -3.0878 1.3145 1.0970

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