GENERAL INFO

Title: 000130105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -835.002819438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1728 2.1652 1.9768 6.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8391 -90.6841 -90.4100 -11.1231 11.4283 -0.8348

JOB |

Energies

Energy Value Units
SCF Done: -835.002847490 Eh
Zero-point correction 0.229513 Eh
Thermal correction to Energy 0.245300 Eh
Thermal correction to Enthalpy 0.246244 Eh
Thermal correction to Gibbs Free Energy 0.185756 Eh
Sum of electronic and zero-point Energies -834.773335 Eh
Sum of electronic and thermal Energies -834.757547 Eh
Sum of electronic and thermal Enthalpies -834.756603 Eh
Sum of electronic and thermal Free Energies -834.817091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3620 -1.4315 2.0428 6.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8346 -89.5272 -89.7628 -14.6432 -6.5413 1.9154

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