GENERAL INFO

Title: 000068841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -965.674878029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1397 -1.6482 -0.1386 6.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5255 -70.5043 -77.6710 -11.1054 4.9363 -3.4491

JOB |

Energies

Energy Value Units
SCF Done: -965.674891182 Eh
Zero-point correction 0.131777 Eh
Thermal correction to Energy 0.144748 Eh
Thermal correction to Enthalpy 0.145693 Eh
Thermal correction to Gibbs Free Energy 0.092369 Eh
Sum of electronic and zero-point Energies -965.543115 Eh
Sum of electronic and thermal Energies -965.530143 Eh
Sum of electronic and thermal Enthalpies -965.529199 Eh
Sum of electronic and thermal Free Energies -965.582522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0399 1.8806 0.6459 6.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4838 -70.5376 -78.7885 10.8790 -2.5996 -1.7553

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