GENERAL INFO

Title: 000011985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6759
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: -454.532140229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2952 0.0001 -0.0002 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1161 -42.9338 -61.6968 0.0007 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -454.532140228 Eh
Zero-point correction 0.121059 Eh
Thermal correction to Energy 0.128229 Eh
Thermal correction to Enthalpy 0.129174 Eh
Thermal correction to Gibbs Free Energy 0.089436 Eh
Sum of electronic and zero-point Energies -454.411082 Eh
Sum of electronic and thermal Energies -454.403911 Eh
Sum of electronic and thermal Enthalpies -454.402967 Eh
Sum of electronic and thermal Free Energies -454.442705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2952 0.0000 0.0002 3.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8535 -42.9338 -61.6968 0.0000 -0.0002 0.0004

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