GENERAL INFO

Title: 000140424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 2 S 1
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: -972.872727396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -1.0242 -0.0514 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8760 -84.1820 -92.0292 -11.5438 -0.0847 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -972.872730754 Eh
Zero-point correction 0.180204 Eh
Thermal correction to Energy 0.193485 Eh
Thermal correction to Enthalpy 0.194429 Eh
Thermal correction to Gibbs Free Energy 0.139669 Eh
Sum of electronic and zero-point Energies -972.692527 Eh
Sum of electronic and thermal Energies -972.679246 Eh
Sum of electronic and thermal Enthalpies -972.678301 Eh
Sum of electronic and thermal Free Energies -972.733062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6781 -0.9502 -0.0006 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1942 -83.8919 -92.0239 12.5291 -0.0027 -0.0005

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