GENERAL INFO

Title: 000156806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -987.092343085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4044 -0.2022 1.4739 6.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1790 -101.9953 -117.0152 -11.1751 5.7938 3.8599

JOB |

Energies

Energy Value Units
SCF Done: -987.092367107 Eh
Zero-point correction 0.247619 Eh
Thermal correction to Energy 0.266736 Eh
Thermal correction to Enthalpy 0.267680 Eh
Thermal correction to Gibbs Free Energy 0.197910 Eh
Sum of electronic and zero-point Energies -986.844748 Eh
Sum of electronic and thermal Energies -986.825631 Eh
Sum of electronic and thermal Enthalpies -986.824687 Eh
Sum of electronic and thermal Free Energies -986.894457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4493 -0.5120 -1.1723 6.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1381 -105.6457 -113.8195 12.3438 2.9034 -7.6973

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