GENERAL INFO

Title: 000160730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 6
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: -752.669154740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3513 -5.0418 1.4772 5.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5381 -69.4456 -74.3834 -5.1472 -3.0412 0.4117

JOB |

Energies

Energy Value Units
SCF Done: -752.669154367 Eh
Zero-point correction 0.101797 Eh
Thermal correction to Energy 0.113455 Eh
Thermal correction to Enthalpy 0.114399 Eh
Thermal correction to Gibbs Free Energy 0.061188 Eh
Sum of electronic and zero-point Energies -752.567357 Eh
Sum of electronic and thermal Energies -752.555700 Eh
Sum of electronic and thermal Enthalpies -752.554755 Eh
Sum of electronic and thermal Free Energies -752.607966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3736 5.0324 -1.4887 5.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6762 -69.1533 -74.4276 5.3530 3.1087 0.3141

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