GENERAL INFO

Title: 000154519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 1
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: -836.171178857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 0.6970 3.5048 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3852 -106.1866 -105.3011 -6.7775 0.0266 -0.1415

JOB |

Energies

Energy Value Units
SCF Done: -836.171168721 Eh
Zero-point correction 0.278089 Eh
Thermal correction to Energy 0.296471 Eh
Thermal correction to Enthalpy 0.297415 Eh
Thermal correction to Gibbs Free Energy 0.231929 Eh
Sum of electronic and zero-point Energies -835.893080 Eh
Sum of electronic and thermal Energies -835.874698 Eh
Sum of electronic and thermal Enthalpies -835.873754 Eh
Sum of electronic and thermal Free Energies -835.939240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8753 3.5735 -0.5742 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2383 -105.6956 -105.5005 4.1261 7.5626 0.3299

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