GENERAL INFO

Title: 000272227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4
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: -682.580471234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1538 -3.7386 -0.0472 3.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7196 -80.2616 -98.7949 10.7569 0.1320 0.3352

JOB |

Energies

Energy Value Units
SCF Done: -682.580479816 Eh
Zero-point correction 0.222298 Eh
Thermal correction to Energy 0.235128 Eh
Thermal correction to Enthalpy 0.236072 Eh
Thermal correction to Gibbs Free Energy 0.182716 Eh
Sum of electronic and zero-point Energies -682.358182 Eh
Sum of electronic and thermal Energies -682.345352 Eh
Sum of electronic and thermal Enthalpies -682.344408 Eh
Sum of electronic and thermal Free Energies -682.397764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2369 3.7346 0.0127 3.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2381 -81.0373 -98.8006 11.1117 0.0400 0.0374

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