GENERAL INFO

Title: 000238614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3S
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: -1164.44483150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -4.0217 -0.1364 4.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9829 -120.5275 -106.5192 -0.0090 -0.0066 -15.1185

JOB |

Energies

Energy Value Units
SCF Done: -1164.44487402 Eh
Zero-point correction 0.244134 Eh
Thermal correction to Energy 0.261671 Eh
Thermal correction to Enthalpy 0.262615 Eh
Thermal correction to Gibbs Free Energy 0.197099 Eh
Sum of electronic and zero-point Energies -1164.200740 Eh
Sum of electronic and thermal Energies -1164.183203 Eh
Sum of electronic and thermal Enthalpies -1164.182259 Eh
Sum of electronic and thermal Free Energies -1164.247775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.9770 -0.6123 4.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9827 -125.1327 -101.5918 0.0009 -0.0008 11.2152

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