GENERAL INFO

Title: 000212842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N2O6P
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: -1287.14204189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6302 -0.3299 -1.4385 7.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3279 -131.8432 -114.5212 -7.7790 0.3505 8.3746

JOB |

Energies

Energy Value Units
SCF Done: -1287.14205116 Eh
Zero-point correction 0.187119 Eh
Thermal correction to Energy 0.204703 Eh
Thermal correction to Enthalpy 0.205647 Eh
Thermal correction to Gibbs Free Energy 0.139437 Eh
Sum of electronic and zero-point Energies -1286.954932 Eh
Sum of electronic and thermal Energies -1286.937348 Eh
Sum of electronic and thermal Enthalpies -1286.936404 Eh
Sum of electronic and thermal Free Energies -1287.002614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7713 -0.0571 0.1078 7.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3991 -134.5947 -111.4884 -7.3420 -1.2143 5.5494

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