GENERAL INFO

Title: 000038441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -682.587365361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5303 1.0866 -0.0004 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7612 -84.2735 -98.4385 -3.1752 -0.0023 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -682.587365987 Eh
Zero-point correction 0.220587 Eh
Thermal correction to Energy 0.233324 Eh
Thermal correction to Enthalpy 0.234268 Eh
Thermal correction to Gibbs Free Energy 0.181027 Eh
Sum of electronic and zero-point Energies -682.366779 Eh
Sum of electronic and thermal Energies -682.354042 Eh
Sum of electronic and thermal Enthalpies -682.353098 Eh
Sum of electronic and thermal Free Energies -682.406339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -1.0796 0.0004 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0188 -84.2199 -98.4385 3.2675 0.0021 -0.0007

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