GENERAL INFO

Title: 000234796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3S3
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: -1748.05915063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2418 0.5549 -4.7319 10.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8579 -110.5000 -112.3575 22.2396 0.0469 -2.3995

JOB |

Energies

Energy Value Units
SCF Done: -1748.05913130 Eh
Zero-point correction 0.200249 Eh
Thermal correction to Energy 0.217294 Eh
Thermal correction to Enthalpy 0.218238 Eh
Thermal correction to Gibbs Free Energy 0.154039 Eh
Sum of electronic and zero-point Energies -1747.858882 Eh
Sum of electronic and thermal Energies -1747.841838 Eh
Sum of electronic and thermal Enthalpies -1747.840893 Eh
Sum of electronic and thermal Free Energies -1747.905092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5195 -3.6210 2.0954 10.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2631 -116.2444 -108.4935 -6.5404 -20.1216 -1.8865

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