GENERAL INFO

Title: 000279190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N2O6P
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: -1362.09351717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 -4.1375 -1.3694 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4624 -118.5345 -131.3064 -0.3992 0.3143 -8.2461

JOB |

Energies

Energy Value Units
SCF Done: -1362.09352091 Eh
Zero-point correction 0.177751 Eh
Thermal correction to Energy 0.195642 Eh
Thermal correction to Enthalpy 0.196586 Eh
Thermal correction to Gibbs Free Energy 0.130582 Eh
Sum of electronic and zero-point Energies -1361.915770 Eh
Sum of electronic and thermal Energies -1361.897879 Eh
Sum of electronic and thermal Enthalpies -1361.896935 Eh
Sum of electronic and thermal Free Energies -1361.962939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.0967 1.4874 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4652 -116.9776 -131.8084 -0.0002 -0.0013 7.7262

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