GENERAL INFO

Title: 000196172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 14 P 3
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: -2739.00097641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8715 -8.2341 -8.2461 12.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0421 -219.5209 -207.3535 -3.9249 -0.0205 -23.6515

JOB |

Energies

Energy Value Units
SCF Done: -2739.00093048 Eh
Zero-point correction 0.312829 Eh
Thermal correction to Energy 0.345906 Eh
Thermal correction to Enthalpy 0.346850 Eh
Thermal correction to Gibbs Free Energy 0.248687 Eh
Sum of electronic and zero-point Energies -2738.688102 Eh
Sum of electronic and thermal Energies -2738.655025 Eh
Sum of electronic and thermal Enthalpies -2738.654081 Eh
Sum of electronic and thermal Free Energies -2738.752244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4954 7.1272 -9.4097 12.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2843 -208.8912 -213.4227 -1.1737 -3.6720 21.4305

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