GENERAL INFO

Title: 000278154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N4O2
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: -485.579402419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9008 -0.6150 0.0008 1.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1251 -47.1028 -52.6909 -0.9611 -0.0037 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -485.579402984 Eh
Zero-point correction 0.088505 Eh
Thermal correction to Energy 0.096097 Eh
Thermal correction to Enthalpy 0.097042 Eh
Thermal correction to Gibbs Free Energy 0.056300 Eh
Sum of electronic and zero-point Energies -485.490898 Eh
Sum of electronic and thermal Energies -485.483306 Eh
Sum of electronic and thermal Enthalpies -485.482361 Eh
Sum of electronic and thermal Free Energies -485.523102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 0.6204 -0.0008 1.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0408 -47.1401 -52.6909 0.9367 0.0039 0.0030

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