GENERAL INFO

Title: 000074572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -707.163738476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5508 -0.0008 -1.4036 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4446 -57.2815 -63.2462 -0.0027 -0.1031 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -707.163730559 Eh
Zero-point correction 0.131033 Eh
Thermal correction to Energy 0.139038 Eh
Thermal correction to Enthalpy 0.139982 Eh
Thermal correction to Gibbs Free Energy 0.097096 Eh
Sum of electronic and zero-point Energies -707.032698 Eh
Sum of electronic and thermal Energies -707.024693 Eh
Sum of electronic and thermal Enthalpies -707.023748 Eh
Sum of electronic and thermal Free Energies -707.066634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6026 0.0022 1.3443 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6436 -57.2816 -62.9789 0.0018 -0.0573 -0.0020

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