GENERAL INFO

Title: 000015876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4
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: -663.826938064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5775 2.0040 0.6977 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7313 -74.2993 -74.1840 12.2289 -2.9102 2.3686

JOB |

Energies

Energy Value Units
SCF Done: -663.826937736 Eh
Zero-point correction 0.141338 Eh
Thermal correction to Energy 0.151871 Eh
Thermal correction to Enthalpy 0.152815 Eh
Thermal correction to Gibbs Free Energy 0.103450 Eh
Sum of electronic and zero-point Energies -663.685600 Eh
Sum of electronic and thermal Energies -663.675067 Eh
Sum of electronic and thermal Enthalpies -663.674123 Eh
Sum of electronic and thermal Free Energies -663.723487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6476 1.5029 1.2641 5.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8305 -74.0041 -73.2431 12.3274 0.6370 1.6912

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