GENERAL INFO

Title: 000251669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154843
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: -937.910125871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.2336 -0.0035 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0940 -103.2475 -85.5214 -0.0051 -2.2676 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -937.910154353 Eh
Zero-point correction 0.213435 Eh
Thermal correction to Energy 0.225994 Eh
Thermal correction to Enthalpy 0.226938 Eh
Thermal correction to Gibbs Free Energy 0.172579 Eh
Sum of electronic and zero-point Energies -937.696719 Eh
Sum of electronic and thermal Energies -937.684160 Eh
Sum of electronic and thermal Enthalpies -937.683216 Eh
Sum of electronic and thermal Free Energies -937.737575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2337 0.0005 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7855 -102.3192 -85.8271 0.0007 2.0759 0.0049

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