GENERAL INFO

Title: 000229816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3S2
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: -1448.23069975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0840 -3.5769 -3.3025 5.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7314 -112.4831 -112.9484 -7.6322 -18.9278 1.3164

JOB |

Energies

Energy Value Units
SCF Done: -1448.23070336 Eh
Zero-point correction 0.226442 Eh
Thermal correction to Energy 0.244865 Eh
Thermal correction to Enthalpy 0.245810 Eh
Thermal correction to Gibbs Free Energy 0.176696 Eh
Sum of electronic and zero-point Energies -1448.004262 Eh
Sum of electronic and thermal Energies -1447.985838 Eh
Sum of electronic and thermal Enthalpies -1447.984894 Eh
Sum of electronic and thermal Free Energies -1448.054007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9942 -0.9120 4.8388 5.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7108 -114.3509 -112.6304 -4.0859 -19.9309 -0.9803

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