GENERAL INFO

Title: 000086007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53892
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: -987.285112214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0006 -2.0407 2.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9997 -123.4499 -110.2714 -6.1551 -0.0058 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -987.285098784 Eh
Zero-point correction 0.252832 Eh
Thermal correction to Energy 0.271009 Eh
Thermal correction to Enthalpy 0.271954 Eh
Thermal correction to Gibbs Free Energy 0.203391 Eh
Sum of electronic and zero-point Energies -987.032267 Eh
Sum of electronic and thermal Energies -987.014089 Eh
Sum of electronic and thermal Enthalpies -987.013145 Eh
Sum of electronic and thermal Free Energies -987.081708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0004 -2.0408 2.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1415 -124.3061 -110.4880 -0.1014 0.0009 -0.0008

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