GENERAL INFO

Title: 000243226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O7
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: -1150.64680415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4109 -0.0091 4.6327 9.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2169 -146.6181 -119.6792 0.0217 3.1106 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1150.64680420 Eh
Zero-point correction 0.184241 Eh
Thermal correction to Energy 0.202693 Eh
Thermal correction to Enthalpy 0.203637 Eh
Thermal correction to Gibbs Free Energy 0.134359 Eh
Sum of electronic and zero-point Energies -1150.462563 Eh
Sum of electronic and thermal Energies -1150.444111 Eh
Sum of electronic and thermal Enthalpies -1150.443167 Eh
Sum of electronic and thermal Free Energies -1150.512445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4097 -0.0067 4.6349 9.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0112 -146.6181 -119.9521 0.0082 3.3022 -0.0100

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