GENERAL INFO

Title: 000093583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4 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: -1241.95163766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5314 -0.8883 4.6261 4.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4403 -108.7521 -136.2452 -6.8049 5.2246 -0.7771

JOB |

Energies

Energy Value Units
SCF Done: -1241.95157318 Eh
Zero-point correction 0.293719 Eh
Thermal correction to Energy 0.313323 Eh
Thermal correction to Enthalpy 0.314268 Eh
Thermal correction to Gibbs Free Energy 0.244474 Eh
Sum of electronic and zero-point Energies -1241.657854 Eh
Sum of electronic and thermal Energies -1241.638250 Eh
Sum of electronic and thermal Enthalpies -1241.637305 Eh
Sum of electronic and thermal Free Energies -1241.707099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4276 -1.5739 -4.4508 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6682 -110.9263 -135.1058 5.7336 5.5298 -2.9023

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