GENERAL INFO

Title: 000152026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -830.410157497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4731 -5.8482 -0.1696 8.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0843 -97.3848 -105.6174 -14.0811 -0.6245 -0.1861

JOB |

Energies

Energy Value Units
SCF Done: -830.410156439 Eh
Zero-point correction 0.184768 Eh
Thermal correction to Energy 0.198216 Eh
Thermal correction to Enthalpy 0.199160 Eh
Thermal correction to Gibbs Free Energy 0.142841 Eh
Sum of electronic and zero-point Energies -830.225388 Eh
Sum of electronic and thermal Energies -830.211941 Eh
Sum of electronic and thermal Enthalpies -830.210996 Eh
Sum of electronic and thermal Free Energies -830.267315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5166 5.8095 0.0281 8.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8559 -97.7821 -105.5913 14.7700 0.1298 -0.0466

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