GENERAL INFO

Title: 000087386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -832.416534770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6084 -0.9817 -3.3069 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1643 -97.5420 -85.9613 -5.8862 3.4717 0.3029

JOB |

Energies

Energy Value Units
SCF Done: -832.416535543 Eh
Zero-point correction 0.177191 Eh
Thermal correction to Energy 0.193478 Eh
Thermal correction to Enthalpy 0.194422 Eh
Thermal correction to Gibbs Free Energy 0.131030 Eh
Sum of electronic and zero-point Energies -832.239344 Eh
Sum of electronic and thermal Energies -832.223057 Eh
Sum of electronic and thermal Enthalpies -832.222113 Eh
Sum of electronic and thermal Free Energies -832.285506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6331 1.0210 3.2676 4.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9535 -97.7872 -86.2691 5.4762 -3.7800 0.5203

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