GENERAL INFO

Title: 000116444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 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: -2954.40563548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 0.6518 -1.8264 1.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6079 -150.6113 -135.6786 -1.4896 7.5757 8.8229

JOB |

Energies

Energy Value Units
SCF Done: -2954.40550989 Eh
Zero-point correction 0.184650 Eh
Thermal correction to Energy 0.205439 Eh
Thermal correction to Enthalpy 0.206383 Eh
Thermal correction to Gibbs Free Energy 0.129119 Eh
Sum of electronic and zero-point Energies -2954.220860 Eh
Sum of electronic and thermal Energies -2954.200071 Eh
Sum of electronic and thermal Enthalpies -2954.199127 Eh
Sum of electronic and thermal Free Energies -2954.276390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0709 -1.8076 -0.7079 1.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6595 -149.4077 -136.2157 -7.1921 -4.7780 8.2084

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