GENERAL INFO

Title: 000081408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49981
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: -914.729814234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 -0.5637 0.0001 0.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9137 -83.4399 -93.6615 -0.7043 0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -914.729805045 Eh
Zero-point correction 0.173396 Eh
Thermal correction to Energy 0.184493 Eh
Thermal correction to Enthalpy 0.185437 Eh
Thermal correction to Gibbs Free Energy 0.136226 Eh
Sum of electronic and zero-point Energies -914.556409 Eh
Sum of electronic and thermal Energies -914.545312 Eh
Sum of electronic and thermal Enthalpies -914.544368 Eh
Sum of electronic and thermal Free Energies -914.593579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.5640 0.0001 0.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8785 -83.6209 -93.6616 0.1222 -0.0010 -0.0001

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