GENERAL INFO

Title: 000021985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4
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: -531.441640828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 -7.7303 -0.3079 7.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3037 -84.0559 -73.5087 -0.5320 14.6597 -0.3669

JOB |

Energies

Energy Value Units
SCF Done: -531.441624661 Eh
Zero-point correction 0.214041 Eh
Thermal correction to Energy 0.228287 Eh
Thermal correction to Enthalpy 0.229231 Eh
Thermal correction to Gibbs Free Energy 0.171145 Eh
Sum of electronic and zero-point Energies -531.227584 Eh
Sum of electronic and thermal Energies -531.213337 Eh
Sum of electronic and thermal Enthalpies -531.212393 Eh
Sum of electronic and thermal Free Energies -531.270480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 -7.7364 0.0610 7.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8357 -86.0193 -75.9647 0.0526 14.3583 0.0714

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