GENERAL INFO

Title: 000027752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 N 5 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: -1333.86785153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 -0.1720 -1.9155 2.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7428 -179.3024 -136.0452 -2.1296 -2.1504 2.2835

JOB |

Energies

Energy Value Units
SCF Done: -1333.86785483 Eh
Zero-point correction 0.175208 Eh
Thermal correction to Energy 0.195312 Eh
Thermal correction to Enthalpy 0.196256 Eh
Thermal correction to Gibbs Free Energy 0.124002 Eh
Sum of electronic and zero-point Energies -1333.692647 Eh
Sum of electronic and thermal Energies -1333.672543 Eh
Sum of electronic and thermal Enthalpies -1333.671599 Eh
Sum of electronic and thermal Free Energies -1333.743852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1769 -0.0332 1.9697 2.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6786 -179.5519 -135.8925 2.0280 -1.2204 -0.8129

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