GENERAL INFO

Title: 000065070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 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: -2536.39658905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7326 -2.7007 -4.2087 5.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5855 -174.0631 -190.6242 6.0775 19.0502 -6.4895

JOB |

Energies

Energy Value Units
SCF Done: -2536.39664143 Eh
Zero-point correction 0.281390 Eh
Thermal correction to Energy 0.312568 Eh
Thermal correction to Enthalpy 0.313512 Eh
Thermal correction to Gibbs Free Energy 0.215586 Eh
Sum of electronic and zero-point Energies -2536.115252 Eh
Sum of electronic and thermal Energies -2536.084073 Eh
Sum of electronic and thermal Enthalpies -2536.083129 Eh
Sum of electronic and thermal Free Energies -2536.181055 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6423 -2.7480 -4.2146 5.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1271 -175.7285 -189.5386 12.3021 19.3244 -7.7979

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