GENERAL INFO

Title: 000054278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -644.524498525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1792 -1.0264 -1.4464 6.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7364 -80.4207 -87.2563 5.6312 -3.5215 -6.0483

JOB |

Energies

Energy Value Units
SCF Done: -644.524512055 Eh
Zero-point correction 0.215300 Eh
Thermal correction to Energy 0.228513 Eh
Thermal correction to Enthalpy 0.229457 Eh
Thermal correction to Gibbs Free Energy 0.174476 Eh
Sum of electronic and zero-point Energies -644.309213 Eh
Sum of electronic and thermal Energies -644.295999 Eh
Sum of electronic and thermal Enthalpies -644.295055 Eh
Sum of electronic and thermal Free Energies -644.350036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2623 -0.5884 -1.3271 6.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2806 -78.1938 -89.4933 7.1152 -0.7493 -4.2215

Report data Creative Commons License
This HTML file Creative Commons License