GENERAL INFO

Title: 000062519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44266
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: -2954.40059792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9493 1.2642 -2.0058 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0194 -133.1607 -147.6595 -6.8135 -2.3860 -1.7868

JOB |

Energies

Energy Value Units
SCF Done: -2954.40062036 Eh
Zero-point correction 0.184855 Eh
Thermal correction to Energy 0.206497 Eh
Thermal correction to Enthalpy 0.207442 Eh
Thermal correction to Gibbs Free Energy 0.129713 Eh
Sum of electronic and zero-point Energies -2954.215765 Eh
Sum of electronic and thermal Energies -2954.194123 Eh
Sum of electronic and thermal Enthalpies -2954.193179 Eh
Sum of electronic and thermal Free Energies -2954.270908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8790 1.3161 2.0397 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7574 -145.8295 -134.2711 5.6752 -4.5069 -4.1566

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