GENERAL INFO

Title: 000281251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H10NO4P
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: -816.562172458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3039 1.6795 0.4316 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4778 -57.5328 -67.2066 3.3503 9.2935 2.0131

JOB |

Energies

Energy Value Units
SCF Done: -816.562166639 Eh
Zero-point correction 0.144991 Eh
Thermal correction to Energy 0.157637 Eh
Thermal correction to Enthalpy 0.158582 Eh
Thermal correction to Gibbs Free Energy 0.105426 Eh
Sum of electronic and zero-point Energies -816.417176 Eh
Sum of electronic and thermal Energies -816.404529 Eh
Sum of electronic and thermal Enthalpies -816.403585 Eh
Sum of electronic and thermal Free Energies -816.456741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2635 1.6957 0.4852 2.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6581 -57.5018 -67.3577 3.5662 9.4599 2.0307

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