GENERAL INFO

Title: 000145813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79041
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: -414.184015486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1479 1.3261 -0.0044 7.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0362 -42.0188 -47.4319 3.2423 0.0127 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -414.184014553 Eh
Zero-point correction 0.083229 Eh
Thermal correction to Energy 0.089579 Eh
Thermal correction to Enthalpy 0.090523 Eh
Thermal correction to Gibbs Free Energy 0.052352 Eh
Sum of electronic and zero-point Energies -414.100786 Eh
Sum of electronic and thermal Energies -414.094436 Eh
Sum of electronic and thermal Enthalpies -414.093491 Eh
Sum of electronic and thermal Free Energies -414.131662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1698 -1.2019 -0.0031 7.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7662 -42.1661 -47.4319 3.1863 -0.0136 -0.0004

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