GENERAL INFO

Title: 000181247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 S 3
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: -1733.86832781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5813 -0.0156 0.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7462 -112.7748 -129.7505 -0.0002 -0.0004 -0.3664

JOB |

Energies

Energy Value Units
SCF Done: -1733.86832932 Eh
Zero-point correction 0.212240 Eh
Thermal correction to Energy 0.229293 Eh
Thermal correction to Enthalpy 0.230237 Eh
Thermal correction to Gibbs Free Energy 0.164889 Eh
Sum of electronic and zero-point Energies -1733.656090 Eh
Sum of electronic and thermal Energies -1733.639036 Eh
Sum of electronic and thermal Enthalpies -1733.638092 Eh
Sum of electronic and thermal Free Energies -1733.703441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5815 -0.0026 0.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7461 -112.6539 -129.7583 0.0000 -0.0001 0.0039

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