GENERAL INFO

Title: 000138143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70428
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: -783.463167191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8015 3.9914 1.1248 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3314 -67.8784 -68.4440 8.4373 0.9455 -4.4396

JOB |

Energies

Energy Value Units
SCF Done: -783.463168419 Eh
Zero-point correction 0.157307 Eh
Thermal correction to Energy 0.167799 Eh
Thermal correction to Enthalpy 0.168743 Eh
Thermal correction to Gibbs Free Energy 0.120520 Eh
Sum of electronic and zero-point Energies -783.305861 Eh
Sum of electronic and thermal Energies -783.295370 Eh
Sum of electronic and thermal Enthalpies -783.294425 Eh
Sum of electronic and thermal Free Energies -783.342648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -3.9866 1.1900 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0873 -67.7705 -68.5231 7.1491 -0.7302 4.1864

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