GENERAL INFO

Title: 000268918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O2S
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: -819.434509319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 1.3902 0.4244 1.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0454 -65.2310 -68.1246 1.8785 3.3670 -5.7797

JOB |

Energies

Energy Value Units
SCF Done: -819.434509953 Eh
Zero-point correction 0.134701 Eh
Thermal correction to Energy 0.144686 Eh
Thermal correction to Enthalpy 0.145630 Eh
Thermal correction to Gibbs Free Energy 0.096670 Eh
Sum of electronic and zero-point Energies -819.299809 Eh
Sum of electronic and thermal Energies -819.289824 Eh
Sum of electronic and thermal Enthalpies -819.288879 Eh
Sum of electronic and thermal Free Energies -819.337840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3428 1.3345 -0.5653 1.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9656 -64.1640 -69.1031 -2.0353 3.6509 5.5127

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