GENERAL INFO

Title: 000000762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2376
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: -2739.06847801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8366 -4.7445 14.6535 16.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7581 -207.5418 -212.3967 31.1909 -57.5647 -4.2104

JOB |

Energies

Energy Value Units
SCF Done: -2739.06830031 Eh
Zero-point correction 0.312711 Eh
Thermal correction to Energy 0.346231 Eh
Thermal correction to Enthalpy 0.347175 Eh
Thermal correction to Gibbs Free Energy 0.245219 Eh
Sum of electronic and zero-point Energies -2738.755589 Eh
Sum of electronic and thermal Energies -2738.722070 Eh
Sum of electronic and thermal Enthalpies -2738.721126 Eh
Sum of electronic and thermal Free Energies -2738.823081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8288 10.3966 -11.7437 16.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5101 -198.4243 -227.1037 -56.3818 47.7801 4.0900

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