GENERAL INFO

Title: 000118032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93223
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: -834.999047712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0557 -1.4802 1.2997 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6946 -97.9641 -80.3396 -13.4682 -17.0124 12.3701

JOB |

Energies

Energy Value Units
SCF Done: -834.999137180 Eh
Zero-point correction 0.229344 Eh
Thermal correction to Energy 0.245430 Eh
Thermal correction to Enthalpy 0.246374 Eh
Thermal correction to Gibbs Free Energy 0.186070 Eh
Sum of electronic and zero-point Energies -834.769794 Eh
Sum of electronic and thermal Energies -834.753707 Eh
Sum of electronic and thermal Enthalpies -834.752763 Eh
Sum of electronic and thermal Free Energies -834.813067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0262 1.4162 -1.4131 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2590 -96.4474 -83.3202 15.1020 16.1646 13.1894

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