GENERAL INFO

Title: 000147172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -570.069661675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -1.7758 0.0099 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1674 -71.1340 -72.5973 19.8679 -0.0723 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -570.069648588 Eh
Zero-point correction 0.171518 Eh
Thermal correction to Energy 0.183465 Eh
Thermal correction to Enthalpy 0.184409 Eh
Thermal correction to Gibbs Free Energy 0.130926 Eh
Sum of electronic and zero-point Energies -569.898131 Eh
Sum of electronic and thermal Energies -569.886183 Eh
Sum of electronic and thermal Enthalpies -569.885239 Eh
Sum of electronic and thermal Free Energies -569.938723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2997 1.7846 -0.0032 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2050 -72.2076 -72.5975 -19.8921 0.0083 -0.0081

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