GENERAL INFO

Title: 000079242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51516
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: -570.061746028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3403 0.0038 0.8320 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8751 -62.5017 -76.1258 0.0130 0.7480 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -570.061756242 Eh
Zero-point correction 0.173170 Eh
Thermal correction to Energy 0.184074 Eh
Thermal correction to Enthalpy 0.185018 Eh
Thermal correction to Gibbs Free Energy 0.134760 Eh
Sum of electronic and zero-point Energies -569.888586 Eh
Sum of electronic and thermal Energies -569.877683 Eh
Sum of electronic and thermal Enthalpies -569.876738 Eh
Sum of electronic and thermal Free Energies -569.926996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3007 0.0115 -0.8926 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3754 -62.5048 -76.3231 -0.0097 -0.0936 0.2101

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