GENERAL INFO

Title: 000272469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3S
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: -1167.99454351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6612 -1.1883 1.6458 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7972 -106.9683 -115.6371 16.0700 -2.9945 4.9199

JOB |

Energies

Energy Value Units
SCF Done: -1167.99457713 Eh
Zero-point correction 0.311606 Eh
Thermal correction to Energy 0.330797 Eh
Thermal correction to Enthalpy 0.331741 Eh
Thermal correction to Gibbs Free Energy 0.263359 Eh
Sum of electronic and zero-point Energies -1167.682971 Eh
Sum of electronic and thermal Energies -1167.663780 Eh
Sum of electronic and thermal Enthalpies -1167.662836 Eh
Sum of electronic and thermal Free Energies -1167.731218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1349 -3.3820 -1.2370 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9902 -129.8670 -114.3235 -12.8601 2.7150 -3.3453

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