GENERAL INFO

Title: 000079766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 3
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: -642.754673735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3606 0.3307 0.0014 5.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9096 -73.5923 -73.8475 9.4683 0.0070 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -642.754666986 Eh
Zero-point correction 0.131249 Eh
Thermal correction to Energy 0.141749 Eh
Thermal correction to Enthalpy 0.142693 Eh
Thermal correction to Gibbs Free Energy 0.094249 Eh
Sum of electronic and zero-point Energies -642.623418 Eh
Sum of electronic and thermal Energies -642.612918 Eh
Sum of electronic and thermal Enthalpies -642.611974 Eh
Sum of electronic and thermal Free Energies -642.660418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3526 0.4423 -0.0014 5.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4869 -73.9534 -73.8474 -9.4075 0.0067 0.0011

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