GENERAL INFO

Title: 000148465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80211
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: -783.539722341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4802 -0.6223 -0.0082 1.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6913 -56.8907 -71.6448 9.7084 -0.0418 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -783.539718831 Eh
Zero-point correction 0.154562 Eh
Thermal correction to Energy 0.165796 Eh
Thermal correction to Enthalpy 0.166740 Eh
Thermal correction to Gibbs Free Energy 0.117876 Eh
Sum of electronic and zero-point Energies -783.385157 Eh
Sum of electronic and thermal Energies -783.373923 Eh
Sum of electronic and thermal Enthalpies -783.372979 Eh
Sum of electronic and thermal Free Energies -783.421843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4870 -0.6058 0.0087 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5161 -57.1107 -71.6448 -10.0173 -0.0376 0.0199

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