GENERAL INFO

Title: 000233537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NOS2
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: -1427.06958605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6642 1.1490 -0.5278 3.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2913 -111.9132 -116.6284 11.0351 -2.2202 0.3782

JOB |

Energies

Energy Value Units
SCF Done: -1427.06960196 Eh
Zero-point correction 0.205595 Eh
Thermal correction to Energy 0.221372 Eh
Thermal correction to Enthalpy 0.222316 Eh
Thermal correction to Gibbs Free Energy 0.160401 Eh
Sum of electronic and zero-point Energies -1426.864007 Eh
Sum of electronic and thermal Energies -1426.848230 Eh
Sum of electronic and thermal Enthalpies -1426.847286 Eh
Sum of electronic and thermal Free Energies -1426.909201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7636 0.8807 0.2950 3.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9097 -109.7324 -116.1524 -10.3799 0.8440 -1.3406

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