GENERAL INFO

Title: 000012660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 N 4 O 1
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: -334.268129192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9179 -2.0459 0.0009 8.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3475 -29.7255 -36.4949 0.8879 0.0030 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -334.268130241 Eh
Zero-point correction 0.070453 Eh
Thermal correction to Energy 0.076866 Eh
Thermal correction to Enthalpy 0.077810 Eh
Thermal correction to Gibbs Free Energy 0.040756 Eh
Sum of electronic and zero-point Energies -334.197677 Eh
Sum of electronic and thermal Energies -334.191265 Eh
Sum of electronic and thermal Enthalpies -334.190320 Eh
Sum of electronic and thermal Free Energies -334.227374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9339 1.9828 0.0009 8.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4294 -29.8561 -36.4949 1.4307 -0.0023 0.0003

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