GENERAL INFO

Title: 000100783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -835.069326857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5145 -3.0290 0.0078 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2413 -114.6001 -113.8757 -24.5203 0.0319 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -835.069324364 Eh
Zero-point correction 0.257268 Eh
Thermal correction to Energy 0.273502 Eh
Thermal correction to Enthalpy 0.274446 Eh
Thermal correction to Gibbs Free Energy 0.213378 Eh
Sum of electronic and zero-point Energies -834.812056 Eh
Sum of electronic and thermal Energies -834.795823 Eh
Sum of electronic and thermal Enthalpies -834.794878 Eh
Sum of electronic and thermal Free Energies -834.855946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 3.0438 0.0078 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5077 -115.1264 -113.8756 -23.9183 -0.0302 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License