GENERAL INFO

Title: 000260591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159384
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: -834.985570907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3831 5.0700 -0.2924 5.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4189 -104.2381 -108.0968 -6.5643 -2.7249 1.7708

JOB |

Energies

Energy Value Units
SCF Done: -834.985596607 Eh
Zero-point correction 0.257915 Eh
Thermal correction to Energy 0.275329 Eh
Thermal correction to Enthalpy 0.276273 Eh
Thermal correction to Gibbs Free Energy 0.210266 Eh
Sum of electronic and zero-point Energies -834.727681 Eh
Sum of electronic and thermal Energies -834.710268 Eh
Sum of electronic and thermal Enthalpies -834.709324 Eh
Sum of electronic and thermal Free Energies -834.775331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2974 5.0739 0.3250 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7068 -104.7476 -108.4632 5.8370 -2.3968 -1.2321

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