GENERAL INFO

Title: 000084770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 9 N 1 O 6 P 2
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: -1269.37954526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 1.1599 1.1089 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6152 -72.7382 -85.0129 -4.9517 4.4301 -4.3833

JOB |

Energies

Energy Value Units
SCF Done: -1269.37959185 Eh
Zero-point correction 0.133607 Eh
Thermal correction to Energy 0.149245 Eh
Thermal correction to Enthalpy 0.150189 Eh
Thermal correction to Gibbs Free Energy 0.091153 Eh
Sum of electronic and zero-point Energies -1269.245985 Eh
Sum of electronic and thermal Energies -1269.230347 Eh
Sum of electronic and thermal Enthalpies -1269.229402 Eh
Sum of electronic and thermal Free Energies -1269.288439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0323 1.1352 -1.0750 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6911 -73.2384 -87.1182 6.5833 2.6741 0.8955

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