GENERAL INFO

Title: 000271221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12S
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: -937.942547288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -1.2712 -0.8245 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8454 -93.4077 -95.0306 -0.1174 0.1023 2.2580

JOB |

Energies

Energy Value Units
SCF Done: -937.942548748 Eh
Zero-point correction 0.213178 Eh
Thermal correction to Energy 0.225847 Eh
Thermal correction to Enthalpy 0.226791 Eh
Thermal correction to Gibbs Free Energy 0.173492 Eh
Sum of electronic and zero-point Energies -937.729371 Eh
Sum of electronic and thermal Energies -937.716702 Eh
Sum of electronic and thermal Enthalpies -937.715758 Eh
Sum of electronic and thermal Free Energies -937.769057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -1.2290 0.8859 1.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8438 -92.9911 -94.8833 -0.0034 -0.0016 -2.5054

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