GENERAL INFO

Title: 000030364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 S 1
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: -898.703097987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 0.6038 0.0003 0.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5511 -80.2946 -95.5033 0.7364 -0.0009 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -898.703095749 Eh
Zero-point correction 0.185636 Eh
Thermal correction to Energy 0.196755 Eh
Thermal correction to Enthalpy 0.197699 Eh
Thermal correction to Gibbs Free Energy 0.148748 Eh
Sum of electronic and zero-point Energies -898.517460 Eh
Sum of electronic and thermal Energies -898.506341 Eh
Sum of electronic and thermal Enthalpies -898.505396 Eh
Sum of electronic and thermal Free Energies -898.554348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1629 0.6098 0.0003 0.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5275 -80.1039 -95.5033 0.5035 -0.0010 -0.0014

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