GENERAL INFO

Title: 000265121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2S
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: -934.779474360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1080 2.0250 -1.6493 2.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7298 -78.4124 -85.4748 -9.0841 -0.0014 2.9399

JOB |

Energies

Energy Value Units
SCF Done: -934.779491741 Eh
Zero-point correction 0.172426 Eh
Thermal correction to Energy 0.185659 Eh
Thermal correction to Enthalpy 0.186603 Eh
Thermal correction to Gibbs Free Energy 0.131242 Eh
Sum of electronic and zero-point Energies -934.607066 Eh
Sum of electronic and thermal Energies -934.593833 Eh
Sum of electronic and thermal Enthalpies -934.592889 Eh
Sum of electronic and thermal Free Energies -934.648249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2451 -1.6848 -1.9123 2.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7212 -75.8945 -86.1031 -9.3701 -1.5151 -1.7564

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