GENERAL INFO

Title: 000066682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6
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: -678.962569239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 0.0006 -0.0016 0.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4784 -76.1138 -87.7429 0.0139 0.0872 6.3546

JOB |

Energies

Energy Value Units
SCF Done: -678.962571550 Eh
Zero-point correction 0.233731 Eh
Thermal correction to Energy 0.249407 Eh
Thermal correction to Enthalpy 0.250351 Eh
Thermal correction to Gibbs Free Energy 0.189370 Eh
Sum of electronic and zero-point Energies -678.728841 Eh
Sum of electronic and thermal Energies -678.713165 Eh
Sum of electronic and thermal Enthalpies -678.712221 Eh
Sum of electronic and thermal Free Energies -678.773202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.0008 0.0017 0.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4785 -75.8379 -88.0188 -0.0091 0.0051 -6.0912

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