GENERAL INFO

Title: 000067496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -930.748543300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 0.0291 -0.0003 0.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7804 -82.0703 -94.8299 5.2387 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -930.748543880 Eh
Zero-point correction 0.162951 Eh
Thermal correction to Energy 0.172591 Eh
Thermal correction to Enthalpy 0.173535 Eh
Thermal correction to Gibbs Free Energy 0.127868 Eh
Sum of electronic and zero-point Energies -930.585593 Eh
Sum of electronic and thermal Energies -930.575953 Eh
Sum of electronic and thermal Enthalpies -930.575008 Eh
Sum of electronic and thermal Free Energies -930.620676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4159 -0.0273 0.0003 0.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7375 -82.1072 -94.8300 -5.2642 -0.0002 0.0001

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