GENERAL INFO

Title: 000185829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1166.31278956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 0.9508 -0.0001 0.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5920 -111.9462 -138.0036 1.7381 0.0007 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1166.31278926 Eh
Zero-point correction 0.250981 Eh
Thermal correction to Energy 0.265775 Eh
Thermal correction to Enthalpy 0.266719 Eh
Thermal correction to Gibbs Free Energy 0.209164 Eh
Sum of electronic and zero-point Energies -1166.061809 Eh
Sum of electronic and thermal Energies -1166.047015 Eh
Sum of electronic and thermal Enthalpies -1166.046070 Eh
Sum of electronic and thermal Free Energies -1166.103625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 0.9479 0.0001 0.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6326 -111.6532 -138.0034 -1.7814 0.0007 0.0016

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