GENERAL INFO

Title: 000255601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O
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: -835.005409126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8891 -1.8817 5.3678 9.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8531 -117.9309 -113.1700 16.7367 -39.9695 -0.1118

JOB |

Energies

Energy Value Units
SCF Done: -835.005405809 Eh
Zero-point correction 0.256575 Eh
Thermal correction to Energy 0.273760 Eh
Thermal correction to Enthalpy 0.274704 Eh
Thermal correction to Gibbs Free Energy 0.209415 Eh
Sum of electronic and zero-point Energies -834.748831 Eh
Sum of electronic and thermal Energies -834.731646 Eh
Sum of electronic and thermal Enthalpies -834.730702 Eh
Sum of electronic and thermal Free Energies -834.795991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7064 4.3349 0.0374 9.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5415 -97.0205 -117.4838 -31.3564 -0.1429 -0.1501

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