GENERAL INFO

Title: 000122343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -924.253622709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9736 0.4431 -3.0338 13.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0532 -93.2986 -99.0807 -6.6463 2.6798 -6.0228

JOB |

Energies

Energy Value Units
SCF Done: -924.253634429 Eh
Zero-point correction 0.236248 Eh
Thermal correction to Energy 0.253729 Eh
Thermal correction to Enthalpy 0.254673 Eh
Thermal correction to Gibbs Free Energy 0.189923 Eh
Sum of electronic and zero-point Energies -924.017387 Eh
Sum of electronic and thermal Energies -923.999905 Eh
Sum of electronic and thermal Enthalpies -923.998961 Eh
Sum of electronic and thermal Free Energies -924.063712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6227 -3.6075 2.3175 13.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5364 -89.8800 -102.5044 -5.4603 -0.0230 -3.4903

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