GENERAL INFO

Title: 000170340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -931.893013470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4189 3.2574 2.7408 4.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3334 -83.2038 -93.1674 3.0631 4.5779 -2.5993

JOB |

Energies

Energy Value Units
SCF Done: -931.892958967 Eh
Zero-point correction 0.183642 Eh
Thermal correction to Energy 0.195174 Eh
Thermal correction to Enthalpy 0.196118 Eh
Thermal correction to Gibbs Free Energy 0.143473 Eh
Sum of electronic and zero-point Energies -931.709317 Eh
Sum of electronic and thermal Energies -931.697785 Eh
Sum of electronic and thermal Enthalpies -931.696841 Eh
Sum of electronic and thermal Free Energies -931.749486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2496 3.6105 -2.2806 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8830 -83.2177 -92.2536 -2.7770 3.6725 3.4818

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