GENERAL INFO

Title: 000210783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2S
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: -1165.53892159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9163 0.7732 -2.0537 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7668 -107.4515 -120.0082 0.3253 -0.4962 -3.0068

JOB |

Energies

Energy Value Units
SCF Done: -1165.53895401 Eh
Zero-point correction 0.256392 Eh
Thermal correction to Energy 0.272495 Eh
Thermal correction to Enthalpy 0.273439 Eh
Thermal correction to Gibbs Free Energy 0.211784 Eh
Sum of electronic and zero-point Energies -1165.282562 Eh
Sum of electronic and thermal Energies -1165.266459 Eh
Sum of electronic and thermal Enthalpies -1165.265515 Eh
Sum of electronic and thermal Free Energies -1165.327170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1461 -0.5965 1.9970 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5886 -107.2546 -119.6179 0.6948 -0.3333 -2.4674

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