GENERAL INFO

Title: 000069042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -719.012353278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8729 3.6061 -0.0178 4.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8621 -73.5680 -83.1726 6.6801 -1.0523 -3.6268

JOB |

Energies

Energy Value Units
SCF Done: -719.012349665 Eh
Zero-point correction 0.155586 Eh
Thermal correction to Energy 0.168650 Eh
Thermal correction to Enthalpy 0.169594 Eh
Thermal correction to Gibbs Free Energy 0.115418 Eh
Sum of electronic and zero-point Energies -718.856763 Eh
Sum of electronic and thermal Energies -718.843700 Eh
Sum of electronic and thermal Enthalpies -718.842756 Eh
Sum of electronic and thermal Free Energies -718.896932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9083 3.5821 -0.2002 4.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8287 -73.8509 -82.8023 6.8487 -1.1573 -4.1150

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