GENERAL INFO

Title: 000226140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3S
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: -1164.55222337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 0.4856 1.8170 1.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4501 -110.6096 -111.8960 -2.7854 -1.1350 -0.3458

JOB |

Energies

Energy Value Units
SCF Done: -1164.55217641 Eh
Zero-point correction 0.245252 Eh
Thermal correction to Energy 0.262209 Eh
Thermal correction to Enthalpy 0.263153 Eh
Thermal correction to Gibbs Free Energy 0.199041 Eh
Sum of electronic and zero-point Energies -1164.306924 Eh
Sum of electronic and thermal Energies -1164.289967 Eh
Sum of electronic and thermal Enthalpies -1164.289023 Eh
Sum of electronic and thermal Free Energies -1164.353135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2440 1.1767 -1.4773 1.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3457 -111.1759 -111.7286 2.6996 0.7757 0.9700

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