GENERAL INFO

Title: 000088856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 O 3 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: -1472.76765982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9496 2.3035 0.4765 7.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7506 -119.9144 -107.0036 -7.4705 -0.2651 4.2665

JOB |

Energies

Energy Value Units
SCF Done: -1472.76755392 Eh
Zero-point correction 0.234737 Eh
Thermal correction to Energy 0.250952 Eh
Thermal correction to Enthalpy 0.251896 Eh
Thermal correction to Gibbs Free Energy 0.191127 Eh
Sum of electronic and zero-point Energies -1472.532817 Eh
Sum of electronic and thermal Energies -1472.516602 Eh
Sum of electronic and thermal Enthalpies -1472.515658 Eh
Sum of electronic and thermal Free Energies -1472.576427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3150 -0.5503 -0.0989 7.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1954 -115.7606 -105.3031 -6.1408 1.1515 1.8733

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