GENERAL INFO

Title: 000096706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 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: -414.185776984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3273 -1.3251 -0.0019 5.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3994 -40.5915 -47.3590 1.5153 -0.0016 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -414.185776276 Eh
Zero-point correction 0.083098 Eh
Thermal correction to Energy 0.089401 Eh
Thermal correction to Enthalpy 0.090345 Eh
Thermal correction to Gibbs Free Energy 0.052364 Eh
Sum of electronic and zero-point Energies -414.102679 Eh
Sum of electronic and thermal Energies -414.096375 Eh
Sum of electronic and thermal Enthalpies -414.095431 Eh
Sum of electronic and thermal Free Energies -414.133413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3299 -1.3148 -0.0007 5.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9806 -40.6694 -47.3590 1.4395 -0.0020 -0.0004

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