GENERAL INFO

Title: 000069685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49754
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: -783.520772241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 0.1776 -2.9731 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3736 -60.5450 -71.7398 -2.4850 -7.2872 -0.9574

JOB |

Energies

Energy Value Units
SCF Done: -783.520765974 Eh
Zero-point correction 0.158680 Eh
Thermal correction to Energy 0.168200 Eh
Thermal correction to Enthalpy 0.169144 Eh
Thermal correction to Gibbs Free Energy 0.122992 Eh
Sum of electronic and zero-point Energies -783.362086 Eh
Sum of electronic and thermal Energies -783.352566 Eh
Sum of electronic and thermal Enthalpies -783.351622 Eh
Sum of electronic and thermal Free Energies -783.397774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3937 1.2118 2.7342 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9601 -61.0673 -70.5435 -0.0607 -7.1746 -2.4518

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