GENERAL INFO

Title: 000269096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11FO2S2
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: -1661.46986783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7399 2.3427 -3.5894 6.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7525 -131.7581 -141.2831 5.5214 12.6598 -4.1802

JOB |

Energies

Energy Value Units
SCF Done: -1661.46982683 Eh
Zero-point correction 0.224667 Eh
Thermal correction to Energy 0.243784 Eh
Thermal correction to Enthalpy 0.244729 Eh
Thermal correction to Gibbs Free Energy 0.174133 Eh
Sum of electronic and zero-point Energies -1661.245160 Eh
Sum of electronic and thermal Energies -1661.226042 Eh
Sum of electronic and thermal Enthalpies -1661.225098 Eh
Sum of electronic and thermal Free Energies -1661.295693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1746 -1.0139 -3.6109 6.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3004 -132.8435 -140.8209 9.9932 -9.4903 4.6101

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