GENERAL INFO

Title: 000101360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -678.123427188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7685 3.8503 -0.0430 7.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7801 -78.0347 -80.2994 14.6333 0.5932 -0.2593

JOB |

Energies

Energy Value Units
SCF Done: -678.123428250 Eh
Zero-point correction 0.159860 Eh
Thermal correction to Energy 0.171403 Eh
Thermal correction to Enthalpy 0.172348 Eh
Thermal correction to Gibbs Free Energy 0.121170 Eh
Sum of electronic and zero-point Energies -677.963568 Eh
Sum of electronic and thermal Energies -677.952025 Eh
Sum of electronic and thermal Enthalpies -677.951081 Eh
Sum of electronic and thermal Free Energies -678.002258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8332 3.7345 0.0005 7.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2946 -78.7712 -80.2849 14.8589 0.0619 0.0049

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