GENERAL INFO

Title: 000015710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -670.334606338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 -1.5554 0.0977 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3343 -54.7405 -59.1348 -2.3179 -0.1355 -0.1320

JOB |

Energies

Energy Value Units
SCF Done: -670.334605046 Eh
Zero-point correction 0.147327 Eh
Thermal correction to Energy 0.156754 Eh
Thermal correction to Enthalpy 0.157698 Eh
Thermal correction to Gibbs Free Energy 0.112624 Eh
Sum of electronic and zero-point Energies -670.187278 Eh
Sum of electronic and thermal Energies -670.177851 Eh
Sum of electronic and thermal Enthalpies -670.176907 Eh
Sum of electronic and thermal Free Energies -670.221981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7793 1.4036 -0.0015 1.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5524 -52.9188 -59.1439 -2.7936 0.0033 -0.0002

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