GENERAL INFO

Title: 000027940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18214
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: -898.701641448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6770 1.0961 0.0383 1.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5614 -81.4484 -95.4818 0.1233 -0.0270 0.4686

JOB |

Energies

Energy Value Units
SCF Done: -898.701642146 Eh
Zero-point correction 0.185468 Eh
Thermal correction to Energy 0.196735 Eh
Thermal correction to Enthalpy 0.197679 Eh
Thermal correction to Gibbs Free Energy 0.147702 Eh
Sum of electronic and zero-point Energies -898.516175 Eh
Sum of electronic and thermal Energies -898.504907 Eh
Sum of electronic and thermal Enthalpies -898.503963 Eh
Sum of electronic and thermal Free Energies -898.553940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6867 -1.0907 -0.0004 1.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6138 -81.0291 -95.4975 -0.1229 0.0011 0.0021

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