GENERAL INFO

Title: 000147169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78225
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: -640.086953566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1031 -2.9291 4.2854 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8692 -76.2880 -76.0333 -15.4511 -10.6081 -0.7780

JOB |

Energies

Energy Value Units
SCF Done: -640.086943761 Eh
Zero-point correction 0.148451 Eh
Thermal correction to Energy 0.161464 Eh
Thermal correction to Enthalpy 0.162408 Eh
Thermal correction to Gibbs Free Energy 0.105589 Eh
Sum of electronic and zero-point Energies -639.938493 Eh
Sum of electronic and thermal Energies -639.925480 Eh
Sum of electronic and thermal Enthalpies -639.924536 Eh
Sum of electronic and thermal Free Energies -639.981355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 5.0888 -1.0252 5.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0792 -75.7182 -77.6278 3.7427 18.4765 -0.4338

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