GENERAL INFO

Title: 000138094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1501.91898958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 1.4354 0.0015 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8511 -86.1975 -80.8027 -0.0643 5.9255 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -1501.91897854 Eh
Zero-point correction 0.112308 Eh
Thermal correction to Energy 0.122779 Eh
Thermal correction to Enthalpy 0.123723 Eh
Thermal correction to Gibbs Free Energy 0.073178 Eh
Sum of electronic and zero-point Energies -1501.806671 Eh
Sum of electronic and thermal Energies -1501.796200 Eh
Sum of electronic and thermal Enthalpies -1501.795256 Eh
Sum of electronic and thermal Free Energies -1501.845801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0080 -1.4353 1.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0842 -81.5696 -86.6753 5.4019 0.0224 0.0199

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