GENERAL INFO

Title: 000111063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -683.718615660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.0208 -0.0001 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9143 -78.6896 -97.8075 0.0007 -1.0276 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -683.718618425 Eh
Zero-point correction 0.243287 Eh
Thermal correction to Energy 0.258437 Eh
Thermal correction to Enthalpy 0.259381 Eh
Thermal correction to Gibbs Free Energy 0.200513 Eh
Sum of electronic and zero-point Energies -683.475331 Eh
Sum of electronic and thermal Energies -683.460182 Eh
Sum of electronic and thermal Enthalpies -683.459237 Eh
Sum of electronic and thermal Free Energies -683.518106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.0208 0.0001 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8803 -78.5865 -97.8417 -0.0007 -0.7623 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License