GENERAL INFO

Title: 000100431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 3 O 2 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: -894.549871121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0423 1.7430 3.8162 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6086 -78.4498 -85.5912 -5.4979 -3.7452 -1.4160

JOB |

Energies

Energy Value Units
SCF Done: -894.549995510 Eh
Zero-point correction 0.253476 Eh
Thermal correction to Energy 0.270248 Eh
Thermal correction to Enthalpy 0.271192 Eh
Thermal correction to Gibbs Free Energy 0.209850 Eh
Sum of electronic and zero-point Energies -894.296519 Eh
Sum of electronic and thermal Energies -894.279747 Eh
Sum of electronic and thermal Enthalpies -894.278803 Eh
Sum of electronic and thermal Free Energies -894.340146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3930 1.2970 3.6974 5.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8009 -75.8777 -84.8589 1.9346 3.4872 -3.0216

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