GENERAL INFO

Title: 000002871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 O 5 P 1 S 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: -2117.19300133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5286 -5.0245 0.0767 6.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7251 -140.2853 -159.7070 -23.1715 2.3379 1.1296

JOB |

Energies

Energy Value Units
SCF Done: -2117.19293919 Eh
Zero-point correction 0.276920 Eh
Thermal correction to Energy 0.301365 Eh
Thermal correction to Enthalpy 0.302309 Eh
Thermal correction to Gibbs Free Energy 0.217963 Eh
Sum of electronic and zero-point Energies -2116.916019 Eh
Sum of electronic and thermal Energies -2116.891574 Eh
Sum of electronic and thermal Enthalpies -2116.890630 Eh
Sum of electronic and thermal Free Energies -2116.974976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7349 -4.8043 -0.5168 6.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2235 -138.2280 -159.3173 -23.8539 1.5570 1.4770

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