GENERAL INFO

Title: 000240845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2S
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: -937.187015036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5634 -1.0650 -1.8885 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2050 -78.6797 -91.6838 -2.0095 1.6955 -0.5937

JOB |

Energies

Energy Value Units
SCF Done: -937.187033804 Eh
Zero-point correction 0.218236 Eh
Thermal correction to Energy 0.232453 Eh
Thermal correction to Enthalpy 0.233397 Eh
Thermal correction to Gibbs Free Energy 0.174858 Eh
Sum of electronic and zero-point Energies -936.968798 Eh
Sum of electronic and thermal Energies -936.954581 Eh
Sum of electronic and thermal Enthalpies -936.953637 Eh
Sum of electronic and thermal Free Energies -937.012176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -1.5966 1.4595 2.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0637 -79.9762 -90.0073 1.5047 2.1709 4.0905

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