GENERAL INFO

Title: 000079418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -455.401503566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1009 0.0006 0.0006 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2034 -65.4867 -61.1449 0.0070 0.0022 -0.0659

JOB |

Energies

Energy Value Units
SCF Done: -455.401504557 Eh
Zero-point correction 0.213280 Eh
Thermal correction to Energy 0.221921 Eh
Thermal correction to Enthalpy 0.222865 Eh
Thermal correction to Gibbs Free Energy 0.180434 Eh
Sum of electronic and zero-point Energies -455.188225 Eh
Sum of electronic and thermal Energies -455.179583 Eh
Sum of electronic and thermal Enthalpies -455.178639 Eh
Sum of electronic and thermal Free Energies -455.221071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 0.0007 -0.0006 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2042 -65.4858 -61.1457 0.0003 0.0004 0.0893

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