GENERAL INFO

Title: 000033257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 1 O 4 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: -815.379939810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4878 0.5365 -0.5686 0.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3693 -58.8311 -68.3888 3.7710 7.5075 10.1253

JOB |

Energies

Energy Value Units
SCF Done: -815.379939756 Eh
Zero-point correction 0.122673 Eh
Thermal correction to Energy 0.134499 Eh
Thermal correction to Enthalpy 0.135443 Eh
Thermal correction to Gibbs Free Energy 0.084258 Eh
Sum of electronic and zero-point Energies -815.257267 Eh
Sum of electronic and thermal Energies -815.245441 Eh
Sum of electronic and thermal Enthalpies -815.244497 Eh
Sum of electronic and thermal Free Energies -815.295682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4005 0.6946 0.4536 0.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2128 -65.4014 -63.7855 -3.7220 5.1613 -10.7225

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