GENERAL INFO

Title: 000140993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73706
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: -1256.39201463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 0.2893 -1.6146 1.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5229 -84.3890 -95.7001 0.0176 0.0244 -4.6372

JOB |

Energies

Energy Value Units
SCF Done: -1256.39200835 Eh
Zero-point correction 0.151486 Eh
Thermal correction to Energy 0.161315 Eh
Thermal correction to Enthalpy 0.162259 Eh
Thermal correction to Gibbs Free Energy 0.115863 Eh
Sum of electronic and zero-point Energies -1256.240522 Eh
Sum of electronic and thermal Energies -1256.230694 Eh
Sum of electronic and thermal Enthalpies -1256.229749 Eh
Sum of electronic and thermal Free Energies -1256.276145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.3223 1.6083 1.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5231 -84.0826 -95.8714 -0.0205 0.0300 4.7075

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