GENERAL INFO

Title: 000195505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118578
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: -965.611618710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9826 2.7982 -0.6235 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6393 -76.0716 -66.6451 -11.4946 6.9788 4.3585

JOB |

Energies

Energy Value Units
SCF Done: -965.611610753 Eh
Zero-point correction 0.129823 Eh
Thermal correction to Energy 0.143306 Eh
Thermal correction to Enthalpy 0.144250 Eh
Thermal correction to Gibbs Free Energy 0.088004 Eh
Sum of electronic and zero-point Energies -965.481788 Eh
Sum of electronic and thermal Energies -965.468305 Eh
Sum of electronic and thermal Enthalpies -965.467360 Eh
Sum of electronic and thermal Free Energies -965.523607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0738 -2.6991 -0.0892 5.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8554 -78.2728 -64.7229 12.7764 -0.5037 -1.2201

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