GENERAL INFO

Title: 000165250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1052.13448574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3801 -1.2727 0.0001 1.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0683 -99.3787 -119.8354 0.6539 -0.0013 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1052.13450303 Eh
Zero-point correction 0.232134 Eh
Thermal correction to Energy 0.245795 Eh
Thermal correction to Enthalpy 0.246740 Eh
Thermal correction to Gibbs Free Energy 0.192160 Eh
Sum of electronic and zero-point Energies -1051.902369 Eh
Sum of electronic and thermal Energies -1051.888708 Eh
Sum of electronic and thermal Enthalpies -1051.887763 Eh
Sum of electronic and thermal Free Energies -1051.942343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4262 1.2578 0.0001 1.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0083 -99.1348 -119.8352 0.4293 0.0013 0.0006

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