GENERAL INFO

Title: 000021627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14201
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: -753.055356162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9416 -0.2666 -0.7531 6.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3938 -84.3586 -99.1702 -5.1256 -6.7819 9.4248

JOB |

Energies

Energy Value Units
SCF Done: -753.055360454 Eh
Zero-point correction 0.143915 Eh
Thermal correction to Energy 0.158412 Eh
Thermal correction to Enthalpy 0.159356 Eh
Thermal correction to Gibbs Free Energy 0.100032 Eh
Sum of electronic and zero-point Energies -752.911446 Eh
Sum of electronic and thermal Energies -752.896949 Eh
Sum of electronic and thermal Enthalpies -752.896004 Eh
Sum of electronic and thermal Free Energies -752.955328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8829 -0.7872 -0.9125 6.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0463 -82.8564 -99.6325 -3.3341 5.2356 -10.0928

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