GENERAL INFO

Title: 000152168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 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: -753.092304498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4146 1.6315 0.0003 7.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0080 -92.9402 -92.2336 -1.9202 0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -753.092306422 Eh
Zero-point correction 0.150875 Eh
Thermal correction to Energy 0.162143 Eh
Thermal correction to Enthalpy 0.163087 Eh
Thermal correction to Gibbs Free Energy 0.112831 Eh
Sum of electronic and zero-point Energies -752.941431 Eh
Sum of electronic and thermal Energies -752.930163 Eh
Sum of electronic and thermal Enthalpies -752.929219 Eh
Sum of electronic and thermal Free Energies -752.979476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4190 1.6114 -0.0003 7.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9697 -92.9861 -92.2337 1.9530 0.0017 0.0004

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