GENERAL INFO

Title: 000182228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 S 2
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: -1350.72005184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4209 0.0056 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4350 -91.7584 -115.0513 0.0002 0.0033 0.1342

JOB |

Energies

Energy Value Units
SCF Done: -1350.72005183 Eh
Zero-point correction 0.179000 Eh
Thermal correction to Energy 0.192268 Eh
Thermal correction to Enthalpy 0.193212 Eh
Thermal correction to Gibbs Free Energy 0.137255 Eh
Sum of electronic and zero-point Energies -1350.541052 Eh
Sum of electronic and thermal Energies -1350.527784 Eh
Sum of electronic and thermal Enthalpies -1350.526839 Eh
Sum of electronic and thermal Free Energies -1350.582797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4209 0.0001 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4350 -90.4182 -115.0506 0.0000 -0.0007 0.0003

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