GENERAL INFO

Title: 000229480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13Cl2O3PS2
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: -2518.61180262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0765 5.1059 0.1388 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4440 -124.5592 -135.0722 -0.1539 3.7674 4.8425

JOB |

Energies

Energy Value Units
SCF Done: -2518.61179228 Eh
Zero-point correction 0.194909 Eh
Thermal correction to Energy 0.214167 Eh
Thermal correction to Enthalpy 0.215111 Eh
Thermal correction to Gibbs Free Energy 0.142644 Eh
Sum of electronic and zero-point Energies -2518.416884 Eh
Sum of electronic and thermal Energies -2518.397626 Eh
Sum of electronic and thermal Enthalpies -2518.396681 Eh
Sum of electronic and thermal Free Energies -2518.469148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3457 -4.1975 2.0306 5.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0577 -124.1599 -130.3434 -5.3754 -2.6451 -8.6794

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