GENERAL INFO

Title: 000184440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1655.34238291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.3243 -0.0001 0.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5457 -103.6761 -107.6793 0.0143 2.9579 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1655.34239605 Eh
Zero-point correction 0.157945 Eh
Thermal correction to Energy 0.171011 Eh
Thermal correction to Enthalpy 0.171955 Eh
Thermal correction to Gibbs Free Energy 0.116470 Eh
Sum of electronic and zero-point Energies -1655.184451 Eh
Sum of electronic and thermal Energies -1655.171385 Eh
Sum of electronic and thermal Enthalpies -1655.170441 Eh
Sum of electronic and thermal Free Energies -1655.225926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3247 0.0001 0.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1438 -103.6416 -109.0830 0.0014 2.8281 -0.0010

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