GENERAL INFO

Title: 000176915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105303
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: -1269.39965306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0965 3.2341 -0.5244 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1640 -79.3539 -87.6022 -0.0575 -2.0497 -3.7569

JOB |

Energies

Energy Value Units
SCF Done: -1269.39957368 Eh
Zero-point correction 0.135663 Eh
Thermal correction to Energy 0.149553 Eh
Thermal correction to Enthalpy 0.150498 Eh
Thermal correction to Gibbs Free Energy 0.095761 Eh
Sum of electronic and zero-point Energies -1269.263910 Eh
Sum of electronic and thermal Energies -1269.250020 Eh
Sum of electronic and thermal Enthalpies -1269.249076 Eh
Sum of electronic and thermal Free Energies -1269.303813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 3.0819 -1.1034 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9656 -77.3986 -88.9666 -0.7696 -0.7057 -1.8172

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