GENERAL INFO

Title: 000285329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NS
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: -992.025449265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3648 -0.6855 -0.0008 0.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4428 -101.0755 -97.6748 3.8305 0.0087 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -992.025452735 Eh
Zero-point correction 0.206177 Eh
Thermal correction to Energy 0.218720 Eh
Thermal correction to Enthalpy 0.219665 Eh
Thermal correction to Gibbs Free Energy 0.166471 Eh
Sum of electronic and zero-point Energies -991.819275 Eh
Sum of electronic and thermal Energies -991.806732 Eh
Sum of electronic and thermal Enthalpies -991.805788 Eh
Sum of electronic and thermal Free Energies -991.858981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3338 -0.7008 0.0007 0.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9539 -101.5793 -97.6756 2.8447 0.0013 0.0258

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