GENERAL INFO

Title: 000002944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -449.709191320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1278 8.2696 -0.0013 10.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3003 -45.6950 -56.2906 -9.1913 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -449.709197988 Eh
Zero-point correction 0.111034 Eh
Thermal correction to Energy 0.119388 Eh
Thermal correction to Enthalpy 0.120333 Eh
Thermal correction to Gibbs Free Energy 0.078209 Eh
Sum of electronic and zero-point Energies -449.598164 Eh
Sum of electronic and thermal Energies -449.589810 Eh
Sum of electronic and thermal Enthalpies -449.588865 Eh
Sum of electronic and thermal Free Energies -449.630989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7284 -9.2941 0.0013 10.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9578 -50.0019 -56.2912 9.1988 -0.0003 0.0010

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