GENERAL INFO

Title: 000125900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -910.150410581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5986 -0.8117 -3.3799 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8493 -117.7876 -117.9066 -8.4375 -13.7273 -4.7881

JOB |

Energies

Energy Value Units
SCF Done: -910.150393883 Eh
Zero-point correction 0.258744 Eh
Thermal correction to Energy 0.277473 Eh
Thermal correction to Enthalpy 0.278417 Eh
Thermal correction to Gibbs Free Energy 0.210945 Eh
Sum of electronic and zero-point Energies -909.891649 Eh
Sum of electronic and thermal Energies -909.872921 Eh
Sum of electronic and thermal Enthalpies -909.871976 Eh
Sum of electronic and thermal Free Energies -909.939449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 0.6213 -3.4245 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2426 -117.5228 -118.6819 -6.9514 13.8504 5.2229

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