GENERAL INFO

Title: 000100489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81501
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: -830.424693234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4229 -0.2805 -0.0028 8.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8249 -97.6527 -105.5679 9.5347 0.0115 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -830.424696451 Eh
Zero-point correction 0.185503 Eh
Thermal correction to Energy 0.198786 Eh
Thermal correction to Enthalpy 0.199730 Eh
Thermal correction to Gibbs Free Energy 0.144353 Eh
Sum of electronic and zero-point Energies -830.239194 Eh
Sum of electronic and thermal Energies -830.225911 Eh
Sum of electronic and thermal Enthalpies -830.224966 Eh
Sum of electronic and thermal Free Energies -830.280344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4239 0.2485 0.0015 8.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7265 -97.5689 -105.5679 -9.2759 -0.0087 -0.0030

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