GENERAL INFO

Title: 000238615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145352
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: -1239.51303510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -7.2591 -0.0021 7.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3766 -137.8096 -110.9188 -0.0501 18.6179 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -1239.51305062 Eh
Zero-point correction 0.247933 Eh
Thermal correction to Energy 0.266517 Eh
Thermal correction to Enthalpy 0.267461 Eh
Thermal correction to Gibbs Free Energy 0.199693 Eh
Sum of electronic and zero-point Energies -1239.265118 Eh
Sum of electronic and thermal Energies -1239.246534 Eh
Sum of electronic and thermal Enthalpies -1239.245589 Eh
Sum of electronic and thermal Free Energies -1239.313357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.2590 -0.0002 7.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3007 -136.6907 -111.9939 -0.0015 17.7417 -0.0009

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