GENERAL INFO

Title: 000105364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 3 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: -1165.59730744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2491 -0.2251 2.0524 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4811 -104.6218 -123.8357 5.5083 -7.5536 -0.4797

JOB |

Energies

Energy Value Units
SCF Done: -1165.59731638 Eh
Zero-point correction 0.265960 Eh
Thermal correction to Energy 0.284333 Eh
Thermal correction to Enthalpy 0.285277 Eh
Thermal correction to Gibbs Free Energy 0.218430 Eh
Sum of electronic and zero-point Energies -1165.331356 Eh
Sum of electronic and thermal Energies -1165.312984 Eh
Sum of electronic and thermal Enthalpies -1165.312040 Eh
Sum of electronic and thermal Free Energies -1165.378886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2426 0.4251 -2.0366 5.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6511 -104.6916 -123.7418 -5.8453 6.6083 1.1108

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