GENERAL INFO

Title: 000078077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 N 2 O 1
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: -261.800697680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5484 -4.1705 -0.0004 4.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9877 -26.0376 -28.5697 -5.7263 -0.0011 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -261.800699982 Eh
Zero-point correction 0.043542 Eh
Thermal correction to Energy 0.048406 Eh
Thermal correction to Enthalpy 0.049351 Eh
Thermal correction to Gibbs Free Energy 0.015828 Eh
Sum of electronic and zero-point Energies -261.757158 Eh
Sum of electronic and thermal Energies -261.752294 Eh
Sum of electronic and thermal Enthalpies -261.751349 Eh
Sum of electronic and thermal Free Energies -261.784872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7738 -4.0241 0.0004 4.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0324 -27.1207 -28.5697 5.3664 -0.0009 -0.0007

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