GENERAL INFO

Title: 000182057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -937.959487883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 0.5679 0.0207 0.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2363 -87.1586 -101.5742 -0.7460 -0.0479 0.3020

JOB |

Energies

Energy Value Units
SCF Done: -937.959489998 Eh
Zero-point correction 0.212517 Eh
Thermal correction to Energy 0.225614 Eh
Thermal correction to Enthalpy 0.226558 Eh
Thermal correction to Gibbs Free Energy 0.172388 Eh
Sum of electronic and zero-point Energies -937.746973 Eh
Sum of electronic and thermal Energies -937.733876 Eh
Sum of electronic and thermal Enthalpies -937.732932 Eh
Sum of electronic and thermal Free Energies -937.787102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4874 0.5571 0.0084 0.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1935 -86.9709 -101.5808 -0.6162 -0.0206 -0.0054

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