GENERAL INFO

Title: 000093678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64986
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: -937.358826103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 0.2290 3.0006 3.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4293 -80.5905 -97.0177 2.6523 -6.3084 4.9976

JOB |

Energies

Energy Value Units
SCF Done: -937.358876848 Eh
Zero-point correction 0.228949 Eh
Thermal correction to Energy 0.245027 Eh
Thermal correction to Enthalpy 0.245972 Eh
Thermal correction to Gibbs Free Energy 0.184530 Eh
Sum of electronic and zero-point Energies -937.129928 Eh
Sum of electronic and thermal Energies -937.113849 Eh
Sum of electronic and thermal Enthalpies -937.112905 Eh
Sum of electronic and thermal Free Energies -937.174347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3925 2.6208 1.1669 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8148 -95.9313 -78.1185 9.5905 -0.4324 0.5198

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