GENERAL INFO

Title: 000075892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -914.733185790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 -0.4451 -0.0002 0.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0684 -80.2304 -93.6193 3.7228 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -914.733197987 Eh
Zero-point correction 0.173680 Eh
Thermal correction to Energy 0.184754 Eh
Thermal correction to Enthalpy 0.185699 Eh
Thermal correction to Gibbs Free Energy 0.136548 Eh
Sum of electronic and zero-point Energies -914.559518 Eh
Sum of electronic and thermal Energies -914.548444 Eh
Sum of electronic and thermal Enthalpies -914.547499 Eh
Sum of electronic and thermal Free Energies -914.596650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 0.4333 0.0002 0.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5609 -79.9998 -93.6191 -4.1747 0.0001 -0.0004

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