GENERAL INFO

Title: 000140287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1 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: -939.246395076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0454 0.3657 -0.9482 5.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4483 -88.4127 -84.2622 -2.7830 -2.3301 -0.8187

JOB |

Energies

Energy Value Units
SCF Done: -939.246444027 Eh
Zero-point correction 0.250021 Eh
Thermal correction to Energy 0.262436 Eh
Thermal correction to Enthalpy 0.263380 Eh
Thermal correction to Gibbs Free Energy 0.212709 Eh
Sum of electronic and zero-point Energies -938.996423 Eh
Sum of electronic and thermal Energies -938.984008 Eh
Sum of electronic and thermal Enthalpies -938.983064 Eh
Sum of electronic and thermal Free Energies -939.033735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9416 -1.1659 0.8413 5.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7049 -88.2575 -84.2600 -1.1571 1.8906 -0.5413

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