GENERAL INFO

Title: 000081778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 O 3 P 1 S 2
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: -2172.17700475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6953 -2.7689 -1.9755 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2266 -133.3809 -117.3036 -17.7342 -5.2188 -13.4175

JOB |

Energies

Energy Value Units
SCF Done: -2172.17695623 Eh
Zero-point correction 0.196135 Eh
Thermal correction to Energy 0.216040 Eh
Thermal correction to Enthalpy 0.216984 Eh
Thermal correction to Gibbs Free Energy 0.142336 Eh
Sum of electronic and zero-point Energies -2171.980821 Eh
Sum of electronic and thermal Energies -2171.960916 Eh
Sum of electronic and thermal Enthalpies -2171.959972 Eh
Sum of electronic and thermal Free Energies -2172.034620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0465 -2.1888 2.6939 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2725 -117.7626 -122.0914 15.3285 -11.5059 10.6691

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