GENERAL INFO

Title: 000141484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 S 3
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: -1466.30445947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0453 -0.2681 -0.0005 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5170 -82.7074 -84.3854 -3.7573 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1466.30446962 Eh
Zero-point correction 0.151166 Eh
Thermal correction to Energy 0.163123 Eh
Thermal correction to Enthalpy 0.164067 Eh
Thermal correction to Gibbs Free Energy 0.111728 Eh
Sum of electronic and zero-point Energies -1466.153303 Eh
Sum of electronic and thermal Energies -1466.141347 Eh
Sum of electronic and thermal Enthalpies -1466.140403 Eh
Sum of electronic and thermal Free Energies -1466.192741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0389 0.3683 -0.0007 5.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5072 -82.4231 -84.3854 -4.6953 -0.0020 0.0000

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