GENERAL INFO

Title: 000083418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -782.342939828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5604 3.4397 -0.2236 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9865 -69.2960 -66.8503 -9.5126 0.7193 -0.2662

JOB |

Energies

Energy Value Units
SCF Done: -782.342925159 Eh
Zero-point correction 0.138495 Eh
Thermal correction to Energy 0.146916 Eh
Thermal correction to Enthalpy 0.147860 Eh
Thermal correction to Gibbs Free Energy 0.104903 Eh
Sum of electronic and zero-point Energies -782.204430 Eh
Sum of electronic and thermal Energies -782.196009 Eh
Sum of electronic and thermal Enthalpies -782.195065 Eh
Sum of electronic and thermal Free Energies -782.238022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 -3.3429 0.2072 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9234 -67.6674 -66.8480 11.0996 -0.6985 -0.3688

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