GENERAL INFO

Title: 000027472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 7
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: -1060.99754731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1269 -3.4033 -1.2940 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4192 -117.0226 -119.0297 -1.4798 -7.4843 -1.0995

JOB |

Energies

Energy Value Units
SCF Done: -1060.99753134 Eh
Zero-point correction 0.229029 Eh
Thermal correction to Energy 0.248721 Eh
Thermal correction to Enthalpy 0.249665 Eh
Thermal correction to Gibbs Free Energy 0.177194 Eh
Sum of electronic and zero-point Energies -1060.768502 Eh
Sum of electronic and thermal Energies -1060.748811 Eh
Sum of electronic and thermal Enthalpies -1060.747867 Eh
Sum of electronic and thermal Free Energies -1060.820337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 -3.6805 -0.2646 6.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9418 -118.2257 -118.4744 -4.6930 -6.2951 -1.3487

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