GENERAL INFO

Title: 000121186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92602
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: -972.875894938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9421 1.9881 -1.0342 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6767 -81.3977 -92.2191 0.6385 -7.1652 3.3807

JOB |

Energies

Energy Value Units
SCF Done: -972.875896838 Eh
Zero-point correction 0.180591 Eh
Thermal correction to Energy 0.193564 Eh
Thermal correction to Enthalpy 0.194508 Eh
Thermal correction to Gibbs Free Energy 0.139307 Eh
Sum of electronic and zero-point Energies -972.695305 Eh
Sum of electronic and thermal Energies -972.682333 Eh
Sum of electronic and thermal Enthalpies -972.681389 Eh
Sum of electronic and thermal Free Energies -972.736590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9696 -1.9718 1.0401 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0324 -80.6292 -91.9266 -0.4081 7.3484 3.0174

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