GENERAL INFO

Title: 000220241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4S2
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: -1485.16074903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1678 -0.7439 0.0223 3.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8415 -130.0911 -104.5261 19.1132 -0.5619 1.3339

JOB |

Energies

Energy Value Units
SCF Done: -1485.16077431 Eh
Zero-point correction 0.222269 Eh
Thermal correction to Energy 0.239967 Eh
Thermal correction to Enthalpy 0.240911 Eh
Thermal correction to Gibbs Free Energy 0.176477 Eh
Sum of electronic and zero-point Energies -1484.938506 Eh
Sum of electronic and thermal Energies -1484.920808 Eh
Sum of electronic and thermal Enthalpies -1484.919863 Eh
Sum of electronic and thermal Free Energies -1484.984297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1861 -0.5433 -0.3797 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1734 -124.2093 -111.3405 16.0085 9.6761 -11.6597

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