GENERAL INFO

Title: 000242311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4S
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: -1239.52540849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6611 -5.6058 1.1989 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8247 -106.5890 -129.7708 -5.7449 1.8340 6.4924

JOB |

Energies

Energy Value Units
SCF Done: -1239.52542241 Eh
Zero-point correction 0.245941 Eh
Thermal correction to Energy 0.265330 Eh
Thermal correction to Enthalpy 0.266274 Eh
Thermal correction to Gibbs Free Energy 0.195737 Eh
Sum of electronic and zero-point Energies -1239.279481 Eh
Sum of electronic and thermal Energies -1239.260092 Eh
Sum of electronic and thermal Enthalpies -1239.259148 Eh
Sum of electronic and thermal Free Energies -1239.329686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8999 5.8532 -0.7453 5.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8719 -110.8014 -128.1773 2.2332 1.7743 7.7291

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