GENERAL INFO

Title: 000267071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N4O3P
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: -1021.27704323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6804 -1.7946 3.8988 4.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8368 -76.8383 -100.8977 0.2484 -5.5223 1.7775

JOB |

Energies

Energy Value Units
SCF Done: -1021.27702615 Eh
Zero-point correction 0.205318 Eh
Thermal correction to Energy 0.221903 Eh
Thermal correction to Enthalpy 0.222847 Eh
Thermal correction to Gibbs Free Energy 0.159765 Eh
Sum of electronic and zero-point Energies -1021.071708 Eh
Sum of electronic and thermal Energies -1021.055123 Eh
Sum of electronic and thermal Enthalpies -1021.054179 Eh
Sum of electronic and thermal Free Energies -1021.117262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 -1.3936 -4.0346 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8392 -77.2802 -101.1240 -0.1900 -5.5430 -0.0424

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