GENERAL INFO

Title: 000289112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NS
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: -1069.35444335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 2.5159 -0.5118 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6014 -100.5049 -119.2411 -4.9898 -0.1189 3.6853

JOB |

Energies

Energy Value Units
SCF Done: -1069.35443832 Eh
Zero-point correction 0.242383 Eh
Thermal correction to Energy 0.256193 Eh
Thermal correction to Enthalpy 0.257137 Eh
Thermal correction to Gibbs Free Energy 0.201841 Eh
Sum of electronic and zero-point Energies -1069.112055 Eh
Sum of electronic and thermal Energies -1069.098245 Eh
Sum of electronic and thermal Enthalpies -1069.097301 Eh
Sum of electronic and thermal Free Energies -1069.152597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7957 -2.5330 0.4359 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8075 -99.9524 -118.9750 4.8414 0.1947 4.1345

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