GENERAL INFO

Title: 000143490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -784.739338962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0408 -4.5225 0.0046 4.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2615 -70.6702 -68.8673 6.5406 -0.0028 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -784.739322740 Eh
Zero-point correction 0.180000 Eh
Thermal correction to Energy 0.190932 Eh
Thermal correction to Enthalpy 0.191877 Eh
Thermal correction to Gibbs Free Energy 0.144114 Eh
Sum of electronic and zero-point Energies -784.559322 Eh
Sum of electronic and thermal Energies -784.548390 Eh
Sum of electronic and thermal Enthalpies -784.547446 Eh
Sum of electronic and thermal Free Energies -784.595209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2286 4.4751 0.0000 4.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3333 -69.8801 -68.8673 -5.7549 0.0014 -0.0011

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