GENERAL INFO

Title: 000150983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 4 O 8 P 1
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: -1473.24906066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3644 -6.5767 -1.3779 7.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6801 -116.5718 -123.0572 -14.2227 0.8063 1.5645

JOB |

Energies

Energy Value Units
SCF Done: -1473.24908431 Eh
Zero-point correction 0.240230 Eh
Thermal correction to Energy 0.261394 Eh
Thermal correction to Enthalpy 0.262338 Eh
Thermal correction to Gibbs Free Energy 0.189701 Eh
Sum of electronic and zero-point Energies -1473.008855 Eh
Sum of electronic and thermal Energies -1472.987690 Eh
Sum of electronic and thermal Enthalpies -1472.986746 Eh
Sum of electronic and thermal Free Energies -1473.059383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9227 -6.4350 0.8864 7.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4185 -113.8345 -123.2900 14.4156 1.0459 -0.0197

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