GENERAL INFO

Title: 000122274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 13 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: -2663.95241658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4921 1.2614 -6.4046 8.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7688 -196.2948 -209.6585 -22.7517 21.7135 -6.7013

JOB |

Energies

Energy Value Units
SCF Done: -2663.95235811 Eh
Zero-point correction 0.311361 Eh
Thermal correction to Energy 0.343057 Eh
Thermal correction to Enthalpy 0.344001 Eh
Thermal correction to Gibbs Free Energy 0.246459 Eh
Sum of electronic and zero-point Energies -2663.640997 Eh
Sum of electronic and thermal Energies -2663.609301 Eh
Sum of electronic and thermal Enthalpies -2663.608357 Eh
Sum of electronic and thermal Free Energies -2663.705899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8426 3.3524 0.2220 8.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1418 -218.5161 -211.8877 1.0706 -11.6506 9.3560

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