GENERAL INFO

Title: 000138142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2 S 1
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: -937.045644468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1134 -0.0617 -5.8902 6.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8920 -85.5619 -95.7932 -0.0590 -7.8117 -0.1093

JOB |

Energies

Energy Value Units
SCF Done: -937.045628116 Eh
Zero-point correction 0.215255 Eh
Thermal correction to Energy 0.229814 Eh
Thermal correction to Enthalpy 0.230758 Eh
Thermal correction to Gibbs Free Energy 0.173912 Eh
Sum of electronic and zero-point Energies -936.830373 Eh
Sum of electronic and thermal Energies -936.815814 Eh
Sum of electronic and thermal Enthalpies -936.814870 Eh
Sum of electronic and thermal Free Energies -936.871716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8788 -0.0174 5.9695 6.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6133 -85.5602 -96.0072 0.0172 -5.6727 0.0258

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