GENERAL INFO

Title: 000004797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 1 O 6 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: -926.369050063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6781 0.2653 -1.5372 3.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6602 -65.4975 -71.9348 7.3386 -7.4355 7.7541

JOB |

Energies

Energy Value Units
SCF Done: -926.369032803 Eh
Zero-point correction 0.101829 Eh
Thermal correction to Energy 0.114207 Eh
Thermal correction to Enthalpy 0.115152 Eh
Thermal correction to Gibbs Free Energy 0.062029 Eh
Sum of electronic and zero-point Energies -926.267204 Eh
Sum of electronic and thermal Energies -926.254825 Eh
Sum of electronic and thermal Enthalpies -926.253881 Eh
Sum of electronic and thermal Free Energies -926.307004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5082 -1.4157 1.2838 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2879 -74.4741 -60.7896 -10.5717 2.4177 3.7575

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