GENERAL INFO

Title: 000109067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.978833276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1397 -0.0001 -0.0388 7.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3362 -71.9283 -92.6306 0.0006 0.0658 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -682.978833860 Eh
Zero-point correction 0.232970 Eh
Thermal correction to Energy 0.247042 Eh
Thermal correction to Enthalpy 0.247986 Eh
Thermal correction to Gibbs Free Energy 0.192127 Eh
Sum of electronic and zero-point Energies -682.745863 Eh
Sum of electronic and thermal Energies -682.731792 Eh
Sum of electronic and thermal Enthalpies -682.730847 Eh
Sum of electronic and thermal Free Energies -682.786706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4080 0.0000 0.0640 6.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4005 -71.9283 -92.6296 0.0000 -0.2561 0.0000

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