GENERAL INFO

Title: 000124970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 11 P 2
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: -2040.48119167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5937 -0.3027 5.9003 9.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5917 -148.7339 -167.8617 5.2775 20.4227 9.5156

JOB |

Energies

Energy Value Units
SCF Done: -2040.48118443 Eh
Zero-point correction 0.263077 Eh
Thermal correction to Energy 0.289778 Eh
Thermal correction to Enthalpy 0.290722 Eh
Thermal correction to Gibbs Free Energy 0.204071 Eh
Sum of electronic and zero-point Energies -2040.218107 Eh
Sum of electronic and thermal Energies -2040.191406 Eh
Sum of electronic and thermal Enthalpies -2040.190462 Eh
Sum of electronic and thermal Free Energies -2040.277114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8425 3.6166 -5.7163 9.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6212 -143.4238 -166.0655 -5.2454 -11.9986 16.8452

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