GENERAL INFO

Title: 000066123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -532.679463544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6507 -76.8714 -76.8714 -0.0005 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -532.679191344 Eh
Zero-point correction 0.247473 Eh
Thermal correction to Energy 0.256998 Eh
Thermal correction to Enthalpy 0.257943 Eh
Thermal correction to Gibbs Free Energy 0.213251 Eh
Sum of electronic and zero-point Energies -532.431719 Eh
Sum of electronic and thermal Energies -532.422193 Eh
Sum of electronic and thermal Enthalpies -532.421249 Eh
Sum of electronic and thermal Free Energies -532.465940 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0003 0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8462 -76.4083 -68.1457 -0.1139 -0.4932 2.0158

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