GENERAL INFO

Title: 000116441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 O 2 P 1 S 3
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: -2495.02844144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8705 2.7518 1.5308 4.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8324 -129.3204 -136.4009 -1.2723 10.8101 -10.1111

JOB |

Energies

Energy Value Units
SCF Done: -2495.02831700 Eh
Zero-point correction 0.194721 Eh
Thermal correction to Energy 0.214991 Eh
Thermal correction to Enthalpy 0.215935 Eh
Thermal correction to Gibbs Free Energy 0.141293 Eh
Sum of electronic and zero-point Energies -2494.833596 Eh
Sum of electronic and thermal Energies -2494.813326 Eh
Sum of electronic and thermal Enthalpies -2494.812382 Eh
Sum of electronic and thermal Free Energies -2494.887024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4329 -0.0698 3.6203 4.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2457 -121.6051 -136.9206 -7.8427 -9.2447 -4.6144

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