GENERAL INFO

Title: 000220329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O2S
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: -857.509592926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0460 0.5834 -0.0664 0.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7723 -66.7639 -74.8048 -5.1974 1.1354 -1.0976

JOB |

Energies

Energy Value Units
SCF Done: -857.509560165 Eh
Zero-point correction 0.140735 Eh
Thermal correction to Energy 0.151425 Eh
Thermal correction to Enthalpy 0.152369 Eh
Thermal correction to Gibbs Free Energy 0.103357 Eh
Sum of electronic and zero-point Energies -857.368826 Eh
Sum of electronic and thermal Energies -857.358135 Eh
Sum of electronic and thermal Enthalpies -857.357191 Eh
Sum of electronic and thermal Free Energies -857.406203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 0.5843 0.0040 0.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2027 -67.0733 -74.9749 -5.3515 0.0171 0.0023

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