GENERAL INFO

Title: 000298609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14OS
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: -862.040123005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2800 -0.5176 -0.0783 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3027 -72.6576 -81.0399 5.2160 0.4568 1.4516

JOB |

Energies

Energy Value Units
SCF Done: -862.040088894 Eh
Zero-point correction 0.212362 Eh
Thermal correction to Energy 0.226324 Eh
Thermal correction to Enthalpy 0.227268 Eh
Thermal correction to Gibbs Free Energy 0.170481 Eh
Sum of electronic and zero-point Energies -861.827727 Eh
Sum of electronic and thermal Energies -861.813765 Eh
Sum of electronic and thermal Enthalpies -861.812821 Eh
Sum of electronic and thermal Free Energies -861.869608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1692 -0.9637 -0.2511 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8981 -71.0681 -81.2989 3.6125 -0.3056 0.5366

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