GENERAL INFO

Title: 000292172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NOS2
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: -1352.15260653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3263 -0.0511 -0.0601 0.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8735 -107.6626 -107.8267 -5.9861 -1.2776 0.4274

JOB |

Energies

Energy Value Units
SCF Done: -1352.15259789 Eh
Zero-point correction 0.216244 Eh
Thermal correction to Energy 0.231994 Eh
Thermal correction to Enthalpy 0.232938 Eh
Thermal correction to Gibbs Free Energy 0.170374 Eh
Sum of electronic and zero-point Energies -1351.936354 Eh
Sum of electronic and thermal Energies -1351.920604 Eh
Sum of electronic and thermal Enthalpies -1351.919660 Eh
Sum of electronic and thermal Free Energies -1351.982224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 -0.0507 0.0612 0.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9937 -107.7959 -107.7738 5.6798 -1.7058 -0.4349

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