GENERAL INFO

Title: 000016901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 8
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: -1279.80084582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -6.8012 0.0068 6.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9035 -139.9017 -136.5390 0.0320 -7.5064 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1279.80084546 Eh
Zero-point correction 0.181423 Eh
Thermal correction to Energy 0.201734 Eh
Thermal correction to Enthalpy 0.202678 Eh
Thermal correction to Gibbs Free Energy 0.128892 Eh
Sum of electronic and zero-point Energies -1279.619422 Eh
Sum of electronic and thermal Energies -1279.599111 Eh
Sum of electronic and thermal Enthalpies -1279.598167 Eh
Sum of electronic and thermal Free Energies -1279.671954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.8013 0.0029 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1145 -139.4338 -136.3277 0.0022 -6.3378 -0.0102

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