GENERAL INFO

Title: 000128914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -717.208608778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5605 -0.8317 0.0610 6.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8953 -87.9882 -93.1009 -18.1040 0.3633 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -717.208618509 Eh
Zero-point correction 0.172663 Eh
Thermal correction to Energy 0.185096 Eh
Thermal correction to Enthalpy 0.186040 Eh
Thermal correction to Gibbs Free Energy 0.133646 Eh
Sum of electronic and zero-point Energies -717.035956 Eh
Sum of electronic and thermal Energies -717.023523 Eh
Sum of electronic and thermal Enthalpies -717.022579 Eh
Sum of electronic and thermal Free Energies -717.074973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5782 -0.6803 0.0011 6.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1350 -87.1374 -93.0985 -17.8152 -0.0081 -0.0048

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