GENERAL INFO

Title: 000264370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClS
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: -1281.92433888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6169 0.6770 -0.7983 1.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3944 -87.4432 -88.7846 -4.8186 2.2105 -0.8416

JOB |

Energies

Energy Value Units
SCF Done: -1281.92439401 Eh
Zero-point correction 0.163374 Eh
Thermal correction to Energy 0.174858 Eh
Thermal correction to Enthalpy 0.175802 Eh
Thermal correction to Gibbs Free Energy 0.123294 Eh
Sum of electronic and zero-point Energies -1281.761020 Eh
Sum of electronic and thermal Energies -1281.749536 Eh
Sum of electronic and thermal Enthalpies -1281.748592 Eh
Sum of electronic and thermal Free Energies -1281.801100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5755 -1.0232 0.3134 1.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9545 -86.6309 -88.9740 5.5759 0.7192 0.2034

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