GENERAL INFO

Title: 000272706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12OS
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: -1051.14853533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3150 0.4853 -0.0530 4.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1103 -91.8210 -110.9391 5.9665 0.3287 0.3095

JOB |

Energies

Energy Value Units
SCF Done: -1051.14856056 Eh
Zero-point correction 0.222048 Eh
Thermal correction to Energy 0.236884 Eh
Thermal correction to Enthalpy 0.237828 Eh
Thermal correction to Gibbs Free Energy 0.180041 Eh
Sum of electronic and zero-point Energies -1050.926513 Eh
Sum of electronic and thermal Energies -1050.911677 Eh
Sum of electronic and thermal Enthalpies -1050.910733 Eh
Sum of electronic and thermal Free Energies -1050.968520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3008 -0.6013 0.0007 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4808 -91.3350 -110.9396 5.8494 0.0396 0.0076

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