GENERAL INFO

Title: 000104080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -946.625533462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5116 1.1919 0.0497 5.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4658 -125.1171 -100.4095 -0.9902 -0.1649 0.2315

JOB |

Energies

Energy Value Units
SCF Done: -946.625540062 Eh
Zero-point correction 0.198075 Eh
Thermal correction to Energy 0.214060 Eh
Thermal correction to Enthalpy 0.215004 Eh
Thermal correction to Gibbs Free Energy 0.151804 Eh
Sum of electronic and zero-point Energies -946.427465 Eh
Sum of electronic and thermal Energies -946.411480 Eh
Sum of electronic and thermal Enthalpies -946.410536 Eh
Sum of electronic and thermal Free Energies -946.473736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5193 -1.1559 0.0436 5.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4318 -125.0985 -100.4090 -0.9134 0.2163 -0.2070

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