GENERAL INFO

Title: 000158061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94743
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: -1166.30857496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2743 0.7831 0.0002 0.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9743 -110.2333 -138.0431 0.1640 -0.0015 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1166.30859113 Eh
Zero-point correction 0.250905 Eh
Thermal correction to Energy 0.265722 Eh
Thermal correction to Enthalpy 0.266666 Eh
Thermal correction to Gibbs Free Energy 0.208632 Eh
Sum of electronic and zero-point Energies -1166.057686 Eh
Sum of electronic and thermal Energies -1166.042869 Eh
Sum of electronic and thermal Enthalpies -1166.041925 Eh
Sum of electronic and thermal Free Energies -1166.099959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2599 0.7879 0.0001 0.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0016 -110.0614 -138.0435 0.0676 -0.0015 -0.0015

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