GENERAL INFO

Title: 000075197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 4 S 2
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: -1450.70534615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.6218 0.0016 0.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3723 -98.5592 -110.8161 -0.1049 -17.2813 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -1450.70529252 Eh
Zero-point correction 0.281514 Eh
Thermal correction to Energy 0.302961 Eh
Thermal correction to Enthalpy 0.303906 Eh
Thermal correction to Gibbs Free Energy 0.231676 Eh
Sum of electronic and zero-point Energies -1450.423779 Eh
Sum of electronic and thermal Energies -1450.402331 Eh
Sum of electronic and thermal Enthalpies -1450.401387 Eh
Sum of electronic and thermal Free Energies -1450.473617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.6227 0.0008 0.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3690 -98.5684 -109.8209 -0.0526 -16.8867 -0.0287

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