GENERAL INFO

Title: 000286726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2S
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: -1164.11686818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6796 -0.0685 -0.0004 8.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0087 -102.0144 -118.9211 0.3473 -0.0926 -11.9342

JOB |

Energies

Energy Value Units
SCF Done: -1164.11685392 Eh
Zero-point correction 0.229133 Eh
Thermal correction to Energy 0.245477 Eh
Thermal correction to Enthalpy 0.246421 Eh
Thermal correction to Gibbs Free Energy 0.184109 Eh
Sum of electronic and zero-point Energies -1163.887721 Eh
Sum of electronic and thermal Energies -1163.871377 Eh
Sum of electronic and thermal Enthalpies -1163.870433 Eh
Sum of electronic and thermal Free Energies -1163.932745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6801 0.0013 -0.0002 8.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1034 -97.6382 -123.2966 0.0130 -0.0010 7.0218

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