GENERAL INFO

Title: 000142338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -669.096732383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 1.1040 0.3607 1.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9839 -52.4938 -54.8752 -2.9708 0.8303 -1.0621

JOB |

Energies

Energy Value Units
SCF Done: -669.096684361 Eh
Zero-point correction 0.128353 Eh
Thermal correction to Energy 0.134771 Eh
Thermal correction to Enthalpy 0.135716 Eh
Thermal correction to Gibbs Free Energy 0.097940 Eh
Sum of electronic and zero-point Energies -668.968331 Eh
Sum of electronic and thermal Energies -668.961913 Eh
Sum of electronic and thermal Enthalpies -668.960969 Eh
Sum of electronic and thermal Free Energies -668.998745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5053 0.2904 0.2805 1.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2543 -50.4097 -54.9795 0.2726 0.2149 -1.2131

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