GENERAL INFO

Title: 000220628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8NO2P
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: -779.270535378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1365 0.8601 0.3789 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1687 -62.1273 -69.0155 7.5121 -3.0355 -0.2765

JOB |

Energies

Energy Value Units
SCF Done: -779.270525159 Eh
Zero-point correction 0.133311 Eh
Thermal correction to Energy 0.143846 Eh
Thermal correction to Enthalpy 0.144790 Eh
Thermal correction to Gibbs Free Energy 0.097246 Eh
Sum of electronic and zero-point Energies -779.137214 Eh
Sum of electronic and thermal Energies -779.126679 Eh
Sum of electronic and thermal Enthalpies -779.125735 Eh
Sum of electronic and thermal Free Energies -779.173279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1424 0.8818 0.2390 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6867 -62.1406 -69.1322 6.9284 -3.0928 -0.2909

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