GENERAL INFO

Title: 000296225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4
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: -607.623947900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7863 1.7207 -0.0600 1.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4824 -91.0577 -84.9336 10.9491 -0.0638 -4.1579

JOB |

Energies

Energy Value Units
SCF Done: -607.623918552 Eh
Zero-point correction 0.229300 Eh
Thermal correction to Energy 0.242781 Eh
Thermal correction to Enthalpy 0.243725 Eh
Thermal correction to Gibbs Free Energy 0.189018 Eh
Sum of electronic and zero-point Energies -607.394619 Eh
Sum of electronic and thermal Energies -607.381138 Eh
Sum of electronic and thermal Enthalpies -607.380194 Eh
Sum of electronic and thermal Free Energies -607.434900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1801 -1.3882 0.5120 1.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3765 -96.5735 -83.6479 -3.7419 2.0675 -0.0283

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