GENERAL INFO

Title: 000127998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1240.92871305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2805 2.3968 -0.1938 2.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8046 -116.1166 -125.9766 -7.6229 -1.5274 6.9703

JOB |

Energies

Energy Value Units
SCF Done: -1240.92868667 Eh
Zero-point correction 0.269449 Eh
Thermal correction to Energy 0.290193 Eh
Thermal correction to Enthalpy 0.291137 Eh
Thermal correction to Gibbs Free Energy 0.214917 Eh
Sum of electronic and zero-point Energies -1240.659238 Eh
Sum of electronic and thermal Energies -1240.638494 Eh
Sum of electronic and thermal Enthalpies -1240.637549 Eh
Sum of electronic and thermal Free Energies -1240.713770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4494 -2.1889 -0.7277 2.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8296 -122.9541 -119.8631 4.5779 4.8319 7.8164

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