GENERAL INFO

Title: 000094963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 2 O 5
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: -945.201954093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9757 -1.3867 -0.0023 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2047 -101.9654 -107.2978 12.8975 -0.0051 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -945.201953764 Eh
Zero-point correction 0.163522 Eh
Thermal correction to Energy 0.177652 Eh
Thermal correction to Enthalpy 0.178597 Eh
Thermal correction to Gibbs Free Energy 0.121267 Eh
Sum of electronic and zero-point Energies -945.038432 Eh
Sum of electronic and thermal Energies -945.024301 Eh
Sum of electronic and thermal Enthalpies -945.023357 Eh
Sum of electronic and thermal Free Energies -945.080686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9706 1.3903 0.0023 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2869 -101.8208 -107.2978 -12.6919 0.0051 -0.0014

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