GENERAL INFO

Title: 000020707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -454.489791505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8678 -1.3301 0.0006 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1928 -56.0672 -61.9106 2.2028 -0.0036 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -454.489792508 Eh
Zero-point correction 0.119380 Eh
Thermal correction to Energy 0.126954 Eh
Thermal correction to Enthalpy 0.127899 Eh
Thermal correction to Gibbs Free Energy 0.087517 Eh
Sum of electronic and zero-point Energies -454.370412 Eh
Sum of electronic and thermal Energies -454.362838 Eh
Sum of electronic and thermal Enthalpies -454.361894 Eh
Sum of electronic and thermal Free Energies -454.402275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8794 -1.3137 0.0006 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4558 -56.1798 -61.9106 1.8693 -0.0034 -0.0002

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