GENERAL INFO

Title: 000014908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3 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: -937.230057383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6109 -0.4479 -1.2833 4.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3840 -80.1432 -87.2803 -5.9947 2.0405 -4.2256

JOB |

Energies

Energy Value Units
SCF Done: -937.230030606 Eh
Zero-point correction 0.228534 Eh
Thermal correction to Energy 0.244737 Eh
Thermal correction to Enthalpy 0.245681 Eh
Thermal correction to Gibbs Free Energy 0.183502 Eh
Sum of electronic and zero-point Energies -937.001497 Eh
Sum of electronic and thermal Energies -936.985294 Eh
Sum of electronic and thermal Enthalpies -936.984350 Eh
Sum of electronic and thermal Free Energies -937.046528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5885 0.1240 -1.4273 4.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8545 -80.1771 -88.0617 -6.7215 -1.6058 3.3526

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