GENERAL INFO

Title: 000295936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O6
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: -835.003422766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5649 -4.1281 -4.7614 7.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6456 -102.0216 -87.8165 -1.3586 14.9881 -0.9216

JOB |

Energies

Energy Value Units
SCF Done: -835.003538431 Eh
Zero-point correction 0.228773 Eh
Thermal correction to Energy 0.245061 Eh
Thermal correction to Enthalpy 0.246005 Eh
Thermal correction to Gibbs Free Energy 0.185229 Eh
Sum of electronic and zero-point Energies -834.774765 Eh
Sum of electronic and thermal Energies -834.758477 Eh
Sum of electronic and thermal Enthalpies -834.757533 Eh
Sum of electronic and thermal Free Energies -834.818309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0283 -3.5048 -4.8905 7.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2075 -101.5443 -88.8116 -4.5819 14.3039 -2.9708

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