GENERAL INFO

Title: 000142608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -853.424045139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9422 -0.2001 0.0008 4.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4629 -72.1944 -78.4717 -8.3270 -0.0007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -853.424049909 Eh
Zero-point correction 0.125539 Eh
Thermal correction to Energy 0.135910 Eh
Thermal correction to Enthalpy 0.136854 Eh
Thermal correction to Gibbs Free Energy 0.088636 Eh
Sum of electronic and zero-point Energies -853.298511 Eh
Sum of electronic and thermal Energies -853.288140 Eh
Sum of electronic and thermal Enthalpies -853.287196 Eh
Sum of electronic and thermal Free Energies -853.335414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9173 0.5327 0.0008 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1888 -73.2093 -78.4718 -8.5851 0.0001 -0.0013

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