GENERAL INFO

Title: 000272234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O3
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: -985.345024594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2230 -10.6103 -0.0722 11.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1907 -115.6390 -124.7994 -31.7943 -0.2107 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -985.345023882 Eh
Zero-point correction 0.267239 Eh
Thermal correction to Energy 0.286303 Eh
Thermal correction to Enthalpy 0.287247 Eh
Thermal correction to Gibbs Free Energy 0.218953 Eh
Sum of electronic and zero-point Energies -985.077785 Eh
Sum of electronic and thermal Energies -985.058721 Eh
Sum of electronic and thermal Enthalpies -985.057777 Eh
Sum of electronic and thermal Free Energies -985.126071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2428 -10.6045 0.0063 11.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7207 -116.8942 -124.8000 32.2028 -0.0229 0.0016

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