GENERAL INFO

Title: 000229802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12S4
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: -1827.43382798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.3253 1.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5514 -90.0739 -93.0768 -16.3803 0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1827.43386950 Eh
Zero-point correction 0.172091 Eh
Thermal correction to Energy 0.184675 Eh
Thermal correction to Enthalpy 0.185620 Eh
Thermal correction to Gibbs Free Energy 0.132779 Eh
Sum of electronic and zero-point Energies -1827.261778 Eh
Sum of electronic and thermal Energies -1827.249194 Eh
Sum of electronic and thermal Enthalpies -1827.248250 Eh
Sum of electronic and thermal Free Energies -1827.301090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.3259 1.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2908 -81.3351 -92.7666 -12.0025 0.0010 -0.0002

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