GENERAL INFO

Title: 000144554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2 S 3
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: -1734.15710088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0722 -0.0003 -0.0002 4.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5149 -98.8939 -117.3489 -0.0025 -0.0013 -6.8807

JOB |

Energies

Energy Value Units
SCF Done: -1734.15708605 Eh
Zero-point correction 0.240906 Eh
Thermal correction to Energy 0.258660 Eh
Thermal correction to Enthalpy 0.259604 Eh
Thermal correction to Gibbs Free Energy 0.196927 Eh
Sum of electronic and zero-point Energies -1733.916180 Eh
Sum of electronic and thermal Energies -1733.898426 Eh
Sum of electronic and thermal Enthalpies -1733.897482 Eh
Sum of electronic and thermal Free Energies -1733.960159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0724 0.0000 0.0001 4.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8913 -98.6203 -117.6232 0.0000 0.0001 -6.4971

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