GENERAL INFO

Title: 000107902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84817
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: -2739.16335424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7155 7.4692 -0.0893 10.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2503 -239.0752 -208.0502 -5.3904 1.1654 -15.5062

JOB |

Energies

Energy Value Units
SCF Done: -2739.16329873 Eh
Zero-point correction 0.315024 Eh
Thermal correction to Energy 0.347953 Eh
Thermal correction to Enthalpy 0.348897 Eh
Thermal correction to Gibbs Free Energy 0.249939 Eh
Sum of electronic and zero-point Energies -2738.848275 Eh
Sum of electronic and thermal Energies -2738.815346 Eh
Sum of electronic and thermal Enthalpies -2738.814402 Eh
Sum of electronic and thermal Free Energies -2738.913359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2007 -2.9542 -1.5900 10.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9718 -231.3163 -205.3731 -18.4237 2.3423 9.7893

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