GENERAL INFO

Title: 000136436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -447.492361144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8813 -26.7270 -47.9172 0.0000 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -447.492361149 Eh
Zero-point correction 0.080584 Eh
Thermal correction to Energy 0.086837 Eh
Thermal correction to Enthalpy 0.087781 Eh
Thermal correction to Gibbs Free Energy 0.049853 Eh
Sum of electronic and zero-point Energies -447.411777 Eh
Sum of electronic and thermal Energies -447.405524 Eh
Sum of electronic and thermal Enthalpies -447.404580 Eh
Sum of electronic and thermal Free Energies -447.442508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8813 -26.7270 -47.9172 -0.0001 -0.0007 0.0003

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