GENERAL INFO

Title: 000080685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 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: -1060.33237185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5894 0.3571 0.2274 11.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5852 -109.1451 -131.0270 -8.4261 2.8064 -0.4620

JOB |

Energies

Energy Value Units
SCF Done: -1060.33238787 Eh
Zero-point correction 0.267892 Eh
Thermal correction to Energy 0.288381 Eh
Thermal correction to Enthalpy 0.289326 Eh
Thermal correction to Gibbs Free Energy 0.217123 Eh
Sum of electronic and zero-point Energies -1060.064496 Eh
Sum of electronic and thermal Energies -1060.044007 Eh
Sum of electronic and thermal Enthalpies -1060.043062 Eh
Sum of electronic and thermal Free Energies -1060.115265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5636 -0.8780 -0.0007 11.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7796 -108.3455 -130.9357 -7.2765 -0.0746 -0.0002

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