GENERAL INFO

Title: 000018521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2 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: -858.531300975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0596 0.0152 4.3595 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8971 -73.7253 -75.0900 0.0402 13.3347 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -858.531303551 Eh
Zero-point correction 0.159665 Eh
Thermal correction to Energy 0.170926 Eh
Thermal correction to Enthalpy 0.171871 Eh
Thermal correction to Gibbs Free Energy 0.122159 Eh
Sum of electronic and zero-point Energies -858.371638 Eh
Sum of electronic and thermal Energies -858.360377 Eh
Sum of electronic and thermal Enthalpies -858.359433 Eh
Sum of electronic and thermal Free Energies -858.409144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0160 -0.0082 4.4096 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9315 -73.7252 -75.4855 -0.0142 12.1973 -0.0085

Report data Creative Commons License
This HTML file Creative Commons License