GENERAL INFO

Title: 000185502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 O 2 P 1 S 1
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: -1738.32906224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 0.1678 4.1042 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8362 -109.5264 -114.8436 -6.2122 -11.5886 -0.7442

JOB |

Energies

Energy Value Units
SCF Done: -1738.32895237 Eh
Zero-point correction 0.220506 Eh
Thermal correction to Energy 0.237687 Eh
Thermal correction to Enthalpy 0.238631 Eh
Thermal correction to Gibbs Free Energy 0.172435 Eh
Sum of electronic and zero-point Energies -1738.108446 Eh
Sum of electronic and thermal Energies -1738.091266 Eh
Sum of electronic and thermal Enthalpies -1738.090322 Eh
Sum of electronic and thermal Free Energies -1738.156517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 0.9437 -4.0261 4.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4869 -109.3926 -111.2161 2.7009 12.8969 1.1267

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