GENERAL INFO

Title: 000176869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -985.959817526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 -2.7676 2.2883 4.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6221 -103.0281 -109.8497 -16.0835 5.2842 -5.6093

JOB |

Energies

Energy Value Units
SCF Done: -985.959837650 Eh
Zero-point correction 0.226944 Eh
Thermal correction to Energy 0.244664 Eh
Thermal correction to Enthalpy 0.245608 Eh
Thermal correction to Gibbs Free Energy 0.181556 Eh
Sum of electronic and zero-point Energies -985.732894 Eh
Sum of electronic and thermal Energies -985.715173 Eh
Sum of electronic and thermal Enthalpies -985.714229 Eh
Sum of electronic and thermal Free Energies -985.778282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5926 2.2636 2.6282 4.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4368 -103.3330 -109.6698 -9.1819 -14.1981 6.7969

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