GENERAL INFO

Title: 000154305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -911.163456625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0182 -0.1619 1.7160 5.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0479 -95.4888 -118.7495 -10.9061 18.6855 9.3320

JOB |

Energies

Energy Value Units
SCF Done: -911.163426152 Eh
Zero-point correction 0.237350 Eh
Thermal correction to Energy 0.256536 Eh
Thermal correction to Enthalpy 0.257480 Eh
Thermal correction to Gibbs Free Energy 0.185417 Eh
Sum of electronic and zero-point Energies -910.926076 Eh
Sum of electronic and thermal Energies -910.906890 Eh
Sum of electronic and thermal Enthalpies -910.905946 Eh
Sum of electronic and thermal Free Energies -910.978009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1008 -1.0271 1.0392 5.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1482 -113.4864 -97.1141 -21.6822 6.3265 9.8936

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