GENERAL INFO

Title: 000004101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -454.181790974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -0.0087 0.0012 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3291 -62.3306 -62.3228 -0.0039 0.0062 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -454.181727890 Eh
Zero-point correction 0.192390 Eh
Thermal correction to Energy 0.199058 Eh
Thermal correction to Enthalpy 0.200002 Eh
Thermal correction to Gibbs Free Energy 0.161866 Eh
Sum of electronic and zero-point Energies -453.989338 Eh
Sum of electronic and thermal Energies -453.982670 Eh
Sum of electronic and thermal Enthalpies -453.981726 Eh
Sum of electronic and thermal Free Energies -454.019862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 0.0036 -0.0090 0.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3322 -62.3217 -62.3294 0.0033 -0.0070 -0.0004

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