GENERAL INFO

Title: 000097131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -946.266078850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3597 1.4556 0.9866 5.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1797 -117.5318 -117.4122 16.3606 3.7530 -5.6513

JOB |

Energies

Energy Value Units
SCF Done: -946.266060266 Eh
Zero-point correction 0.252678 Eh
Thermal correction to Energy 0.270475 Eh
Thermal correction to Enthalpy 0.271419 Eh
Thermal correction to Gibbs Free Energy 0.204295 Eh
Sum of electronic and zero-point Energies -946.013383 Eh
Sum of electronic and thermal Energies -945.995585 Eh
Sum of electronic and thermal Enthalpies -945.994641 Eh
Sum of electronic and thermal Free Energies -946.061765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4145 -1.3314 0.8532 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5926 -118.8071 -117.1383 15.7250 -2.5225 5.9688

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