GENERAL INFO

Title: 000205849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14NO4PS
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: -1407.16660304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7915 -1.5850 0.3469 3.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1507 -90.3782 -112.0727 0.6784 3.0008 2.4522

JOB |

Energies

Energy Value Units
SCF Done: -1407.16662420 Eh
Zero-point correction 0.218681 Eh
Thermal correction to Energy 0.236517 Eh
Thermal correction to Enthalpy 0.237461 Eh
Thermal correction to Gibbs Free Energy 0.170075 Eh
Sum of electronic and zero-point Energies -1406.947943 Eh
Sum of electronic and thermal Energies -1406.930107 Eh
Sum of electronic and thermal Enthalpies -1406.929163 Eh
Sum of electronic and thermal Free Energies -1406.996549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9350 -2.5382 -0.4976 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6122 -89.6049 -111.8254 -4.0783 -1.5449 -3.2824

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