GENERAL INFO

Title: 000289150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3S
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: -1166.78144271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8714 2.5339 3.2162 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7533 -119.1105 -119.1944 4.4162 1.6036 -7.0189

JOB |

Energies

Energy Value Units
SCF Done: -1166.78141232 Eh
Zero-point correction 0.290591 Eh
Thermal correction to Energy 0.307359 Eh
Thermal correction to Enthalpy 0.308303 Eh
Thermal correction to Gibbs Free Energy 0.243365 Eh
Sum of electronic and zero-point Energies -1166.490822 Eh
Sum of electronic and thermal Energies -1166.474053 Eh
Sum of electronic and thermal Enthalpies -1166.473109 Eh
Sum of electronic and thermal Free Energies -1166.538048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9109 -3.9230 -1.0721 5.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5084 -125.1809 -112.2373 -4.6381 1.3465 -1.7643

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