GENERAL INFO

Title: 000124766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 8 O 6 P 1
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: -1617.77455597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9596 -2.8041 -4.3968 5.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7768 -159.5665 -163.1833 -17.8681 -15.8839 -10.7335

JOB |

Energies

Energy Value Units
SCF Done: -1617.77454997 Eh
Zero-point correction 0.263867 Eh
Thermal correction to Energy 0.287597 Eh
Thermal correction to Enthalpy 0.288541 Eh
Thermal correction to Gibbs Free Energy 0.207849 Eh
Sum of electronic and zero-point Energies -1617.510683 Eh
Sum of electronic and thermal Energies -1617.486953 Eh
Sum of electronic and thermal Enthalpies -1617.486009 Eh
Sum of electronic and thermal Free Energies -1617.566701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9770 2.8065 4.3918 5.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2108 -160.6476 -162.1537 16.8551 14.5027 -10.1198

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