GENERAL INFO

Title: 000054874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1258.81770061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8135 -0.1130 0.2251 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0942 -85.9176 -100.9576 3.5222 -0.7203 -0.2915

JOB |

Energies

Energy Value Units
SCF Done: -1258.81770811 Eh
Zero-point correction 0.195380 Eh
Thermal correction to Energy 0.208392 Eh
Thermal correction to Enthalpy 0.209336 Eh
Thermal correction to Gibbs Free Energy 0.153945 Eh
Sum of electronic and zero-point Energies -1258.622328 Eh
Sum of electronic and thermal Energies -1258.609316 Eh
Sum of electronic and thermal Enthalpies -1258.608372 Eh
Sum of electronic and thermal Free Energies -1258.663763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 -0.1209 -0.2186 0.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4706 -86.0017 -100.9443 -3.3559 -0.9150 0.2661

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