GENERAL INFO

Title: 000284425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2S
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: -1089.26141494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6868 -0.6713 5.1853 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0077 -101.0408 -119.6393 0.4357 4.1925 2.3307

JOB |

Energies

Energy Value Units
SCF Done: -1089.26141824 Eh
Zero-point correction 0.240126 Eh
Thermal correction to Energy 0.256482 Eh
Thermal correction to Enthalpy 0.257426 Eh
Thermal correction to Gibbs Free Energy 0.194384 Eh
Sum of electronic and zero-point Energies -1089.021293 Eh
Sum of electronic and thermal Energies -1089.004937 Eh
Sum of electronic and thermal Enthalpies -1089.003993 Eh
Sum of electronic and thermal Free Energies -1089.067034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6289 -0.4768 -5.2251 5.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2389 -100.9466 -119.1629 -0.5441 4.4453 -1.8274

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