GENERAL INFO

Title: 000000339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 O 3 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: -702.171810599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 -1.9180 -0.0057 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5203 -57.2096 -47.5160 2.2855 -6.0184 -3.8591

JOB |

Energies

Energy Value Units
SCF Done: -702.171829083 Eh
Zero-point correction 0.113129 Eh
Thermal correction to Energy 0.123179 Eh
Thermal correction to Enthalpy 0.124124 Eh
Thermal correction to Gibbs Free Energy 0.077889 Eh
Sum of electronic and zero-point Energies -702.058700 Eh
Sum of electronic and thermal Energies -702.048650 Eh
Sum of electronic and thermal Enthalpies -702.047705 Eh
Sum of electronic and thermal Free Energies -702.093940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3773 1.3510 -1.3514 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1399 -48.8871 -56.2646 5.9513 2.6212 4.9485

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