GENERAL INFO

Title: 000014086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -744.282446280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 -1.9817 1.1428 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9968 -54.2918 -63.9366 5.2190 6.5646 2.3228

JOB |

Energies

Energy Value Units
SCF Done: -744.282430935 Eh
Zero-point correction 0.130096 Eh
Thermal correction to Energy 0.139371 Eh
Thermal correction to Enthalpy 0.140315 Eh
Thermal correction to Gibbs Free Energy 0.094449 Eh
Sum of electronic and zero-point Energies -744.152335 Eh
Sum of electronic and thermal Energies -744.143060 Eh
Sum of electronic and thermal Enthalpies -744.142116 Eh
Sum of electronic and thermal Free Energies -744.187982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9191 1.4873 1.7025 2.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5556 -54.3261 -63.9460 7.5680 -4.0932 0.8343

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