GENERAL INFO

Title: 000122407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1 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: -783.543074772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2385 1.5541 1.0372 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5420 -66.6683 -70.6511 -2.4297 1.4019 -0.0604

JOB |

Energies

Energy Value Units
SCF Done: -783.543049852 Eh
Zero-point correction 0.158839 Eh
Thermal correction to Energy 0.169108 Eh
Thermal correction to Enthalpy 0.170052 Eh
Thermal correction to Gibbs Free Energy 0.121998 Eh
Sum of electronic and zero-point Energies -783.384211 Eh
Sum of electronic and thermal Energies -783.373942 Eh
Sum of electronic and thermal Enthalpies -783.372998 Eh
Sum of electronic and thermal Free Energies -783.421052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0681 -1.3744 1.4126 2.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9729 -67.5218 -70.1803 -2.3940 -0.9265 -0.7754

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