GENERAL INFO

Title: 000250305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N4
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: -494.665321042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2985 0.8344 1.2501 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4811 -70.4375 -63.9881 7.5567 3.0281 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -494.665330160 Eh
Zero-point correction 0.233223 Eh
Thermal correction to Energy 0.247143 Eh
Thermal correction to Enthalpy 0.248088 Eh
Thermal correction to Gibbs Free Energy 0.192121 Eh
Sum of electronic and zero-point Energies -494.432108 Eh
Sum of electronic and thermal Energies -494.418187 Eh
Sum of electronic and thermal Enthalpies -494.417243 Eh
Sum of electronic and thermal Free Energies -494.473209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2866 -0.8900 1.2335 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5159 -70.3386 -63.9637 7.8338 -2.9090 0.1820

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