GENERAL INFO

Title: 000076490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -523.566585067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0557 -0.0003 0.0013 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3568 -59.8368 -56.9520 -0.0004 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -523.566585067 Eh
Zero-point correction 0.093215 Eh
Thermal correction to Energy 0.101324 Eh
Thermal correction to Enthalpy 0.102268 Eh
Thermal correction to Gibbs Free Energy 0.059662 Eh
Sum of electronic and zero-point Energies -523.473370 Eh
Sum of electronic and thermal Energies -523.465261 Eh
Sum of electronic and thermal Enthalpies -523.464317 Eh
Sum of electronic and thermal Free Energies -523.506923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0557 0.0000 0.0013 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4471 -59.8368 -56.9520 0.0000 -0.0011 0.0001

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