GENERAL INFO

Title: 000081445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49961
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: -570.029654780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5255 3.4000 -0.0053 6.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5454 -61.1235 -72.7936 7.9347 -0.0236 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -570.029663101 Eh
Zero-point correction 0.171597 Eh
Thermal correction to Energy 0.182999 Eh
Thermal correction to Enthalpy 0.183943 Eh
Thermal correction to Gibbs Free Energy 0.134767 Eh
Sum of electronic and zero-point Energies -569.858066 Eh
Sum of electronic and thermal Energies -569.846664 Eh
Sum of electronic and thermal Enthalpies -569.845720 Eh
Sum of electronic and thermal Free Energies -569.894896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4378 3.5385 -0.0066 6.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2763 -61.5564 -72.7937 8.4029 -0.0260 -0.0166

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