GENERAL INFO

Title: 000108686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -798.128753560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2994 -0.6343 0.0001 5.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9808 -61.4255 -74.3249 0.8075 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -798.128747229 Eh
Zero-point correction 0.110479 Eh
Thermal correction to Energy 0.118995 Eh
Thermal correction to Enthalpy 0.119939 Eh
Thermal correction to Gibbs Free Energy 0.076549 Eh
Sum of electronic and zero-point Energies -798.018269 Eh
Sum of electronic and thermal Energies -798.009752 Eh
Sum of electronic and thermal Enthalpies -798.008808 Eh
Sum of electronic and thermal Free Energies -798.052198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3182 0.4504 0.0001 5.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4850 -61.2475 -74.3249 -0.8374 0.0000 0.0005

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