GENERAL INFO

Title: 000268909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2S
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: -937.189985650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 -3.0052 0.0062 3.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8862 -90.3233 -86.6029 4.4866 -0.0178 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -937.189997082 Eh
Zero-point correction 0.217258 Eh
Thermal correction to Energy 0.231282 Eh
Thermal correction to Enthalpy 0.232226 Eh
Thermal correction to Gibbs Free Energy 0.174981 Eh
Sum of electronic and zero-point Energies -936.972739 Eh
Sum of electronic and thermal Energies -936.958716 Eh
Sum of electronic and thermal Enthalpies -936.957771 Eh
Sum of electronic and thermal Free Energies -937.015016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4923 -3.0223 -0.0033 3.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2775 -89.4895 -86.6028 5.2064 -0.0197 0.0088

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