GENERAL INFO

Title: 000070360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1009.61963343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6297 -0.2983 3.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0925 -99.5294 -97.4804 0.0003 -0.0003 3.0671

JOB |

Energies

Energy Value Units
SCF Done: -1009.61965188 Eh
Zero-point correction 0.163961 Eh
Thermal correction to Energy 0.175785 Eh
Thermal correction to Enthalpy 0.176729 Eh
Thermal correction to Gibbs Free Energy 0.125774 Eh
Sum of electronic and zero-point Energies -1009.455691 Eh
Sum of electronic and thermal Energies -1009.443867 Eh
Sum of electronic and thermal Enthalpies -1009.442923 Eh
Sum of electronic and thermal Free Energies -1009.493878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6417 -0.0508 3.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0918 -97.9374 -97.8981 0.0000 0.0000 3.4848

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