GENERAL INFO

Title: 000273666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170415
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: -937.157541631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3082 -0.6016 0.0409 1.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4015 -63.4756 -89.1644 9.6459 0.4013 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -937.157543520 Eh
Zero-point correction 0.217180 Eh
Thermal correction to Energy 0.232032 Eh
Thermal correction to Enthalpy 0.232976 Eh
Thermal correction to Gibbs Free Energy 0.175441 Eh
Sum of electronic and zero-point Energies -936.940363 Eh
Sum of electronic and thermal Energies -936.925512 Eh
Sum of electronic and thermal Enthalpies -936.924567 Eh
Sum of electronic and thermal Free Energies -936.982102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 0.5984 0.0114 1.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7276 -63.7218 -89.1360 9.6331 0.0347 0.0049

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