GENERAL INFO

Title: 000240595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O4S2
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: -1332.91906209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7760 -4.2049 -0.9039 5.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5834 -96.1996 -94.5754 6.9987 10.9064 10.5764

JOB |

Energies

Energy Value Units
SCF Done: -1332.91903949 Eh
Zero-point correction 0.197932 Eh
Thermal correction to Energy 0.214939 Eh
Thermal correction to Enthalpy 0.215883 Eh
Thermal correction to Gibbs Free Energy 0.153199 Eh
Sum of electronic and zero-point Energies -1332.721108 Eh
Sum of electronic and thermal Energies -1332.704101 Eh
Sum of electronic and thermal Enthalpies -1332.703157 Eh
Sum of electronic and thermal Free Energies -1332.765841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4933 -0.8607 -1.3565 5.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2808 -100.3296 -92.5408 -1.3580 14.7387 1.1012

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