GENERAL INFO

Title: 000084521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 1
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: -836.127179352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4082 0.4007 -0.2354 10.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2325 -105.2934 -108.9337 -2.1782 1.4861 -9.5221

JOB |

Energies

Energy Value Units
SCF Done: -836.127177934 Eh
Zero-point correction 0.278554 Eh
Thermal correction to Energy 0.296133 Eh
Thermal correction to Enthalpy 0.297077 Eh
Thermal correction to Gibbs Free Energy 0.231396 Eh
Sum of electronic and zero-point Energies -835.848623 Eh
Sum of electronic and thermal Energies -835.831045 Eh
Sum of electronic and thermal Enthalpies -835.830101 Eh
Sum of electronic and thermal Free Energies -835.895782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4145 0.2814 -0.1052 10.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6544 -97.6431 -116.5281 2.7052 -0.6467 -2.3213

Report data Creative Commons License
This HTML file Creative Commons License