GENERAL INFO

Title: 000197157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 7 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: -1382.11593076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3359 -5.9100 -0.6454 6.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4683 -104.4390 -118.6494 -23.1055 4.8290 7.1413

JOB |

Energies

Energy Value Units
SCF Done: -1382.11589474 Eh
Zero-point correction 0.249126 Eh
Thermal correction to Energy 0.269382 Eh
Thermal correction to Enthalpy 0.270326 Eh
Thermal correction to Gibbs Free Energy 0.199103 Eh
Sum of electronic and zero-point Energies -1381.866769 Eh
Sum of electronic and thermal Energies -1381.846513 Eh
Sum of electronic and thermal Enthalpies -1381.845568 Eh
Sum of electronic and thermal Free Energies -1381.916791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 -5.8744 0.3762 6.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4650 -101.8896 -118.9027 22.8282 2.3214 -2.9226

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