GENERAL INFO

Title: 000095904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -984.996000320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9349 0.7153 -0.1529 8.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9431 -113.9587 -132.1549 2.0020 -0.7933 0.2353

JOB |

Energies

Energy Value Units
SCF Done: -984.995998586 Eh
Zero-point correction 0.251349 Eh
Thermal correction to Energy 0.268909 Eh
Thermal correction to Enthalpy 0.269853 Eh
Thermal correction to Gibbs Free Energy 0.203376 Eh
Sum of electronic and zero-point Energies -984.744649 Eh
Sum of electronic and thermal Energies -984.727089 Eh
Sum of electronic and thermal Enthalpies -984.726145 Eh
Sum of electronic and thermal Free Energies -984.792623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9452 -0.5916 -0.0005 8.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6930 -113.9143 -132.1404 1.2027 0.0143 0.0038

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