GENERAL INFO

Title: 000006830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4650
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: -2739.11694052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5808 10.5690 5.6862 13.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3355 -229.5304 -222.3040 11.5340 1.7283 -11.3800

JOB |

Energies

Energy Value Units
SCF Done: -2739.11699249 Eh
Zero-point correction 0.315099 Eh
Thermal correction to Energy 0.347435 Eh
Thermal correction to Enthalpy 0.348379 Eh
Thermal correction to Gibbs Free Energy 0.252011 Eh
Sum of electronic and zero-point Energies -2738.801894 Eh
Sum of electronic and thermal Energies -2738.769558 Eh
Sum of electronic and thermal Enthalpies -2738.768613 Eh
Sum of electronic and thermal Free Energies -2738.864982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0343 6.3671 3.5951 13.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3256 -236.1917 -217.1013 -13.5677 -2.7863 -7.2155

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