GENERAL INFO

Title: 000143967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 1 S 2
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: -1256.39360373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 1.1656 -1.4779 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9151 -80.5605 -95.6158 0.0216 -0.0047 4.9701

JOB |

Energies

Energy Value Units
SCF Done: -1256.39360553 Eh
Zero-point correction 0.151294 Eh
Thermal correction to Energy 0.161234 Eh
Thermal correction to Enthalpy 0.162179 Eh
Thermal correction to Gibbs Free Energy 0.115555 Eh
Sum of electronic and zero-point Energies -1256.242312 Eh
Sum of electronic and thermal Energies -1256.232371 Eh
Sum of electronic and thermal Enthalpies -1256.231427 Eh
Sum of electronic and thermal Free Energies -1256.278050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -1.1459 1.4932 1.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9150 -80.2647 -95.7662 -0.0216 0.0035 4.6679

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