GENERAL INFO

Title: 000000679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 1 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: -552.735255139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7262 -0.1732 -0.7547 4.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8147 -28.9421 -32.8793 -0.3247 -1.3722 -0.0521

JOB |

Energies

Energy Value Units
SCF Done: -552.735250504 Eh
Zero-point correction 0.076660 Eh
Thermal correction to Energy 0.082934 Eh
Thermal correction to Enthalpy 0.083878 Eh
Thermal correction to Gibbs Free Energy 0.047416 Eh
Sum of electronic and zero-point Energies -552.658591 Eh
Sum of electronic and thermal Energies -552.652317 Eh
Sum of electronic and thermal Enthalpies -552.651372 Eh
Sum of electronic and thermal Free Energies -552.687834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -4.7147 -0.8408 4.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9303 -37.9989 -33.0854 0.0186 0.0046 -1.9151

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