GENERAL INFO

Title: 000141156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4
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: -564.803991117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8931 -72.8930 -77.1434 0.0003 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -564.803999333 Eh
Zero-point correction 0.136735 Eh
Thermal correction to Energy 0.145272 Eh
Thermal correction to Enthalpy 0.146216 Eh
Thermal correction to Gibbs Free Energy 0.103043 Eh
Sum of electronic and zero-point Energies -564.667264 Eh
Sum of electronic and thermal Energies -564.658728 Eh
Sum of electronic and thermal Enthalpies -564.657784 Eh
Sum of electronic and thermal Free Energies -564.700956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8928 -72.8943 -77.1426 0.0002 0.0000 0.0002

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