GENERAL INFO

Title: 000219554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2S
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: -1125.75151124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5098 -4.0178 0.6363 7.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7680 -118.8251 -115.7591 -13.8512 1.6554 6.5780

JOB |

Energies

Energy Value Units
SCF Done: -1125.75147156 Eh
Zero-point correction 0.277070 Eh
Thermal correction to Energy 0.295341 Eh
Thermal correction to Enthalpy 0.296285 Eh
Thermal correction to Gibbs Free Energy 0.226657 Eh
Sum of electronic and zero-point Energies -1125.474401 Eh
Sum of electronic and thermal Energies -1125.456130 Eh
Sum of electronic and thermal Enthalpies -1125.455186 Eh
Sum of electronic and thermal Free Energies -1125.524815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3020 4.0913 -1.5701 7.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8383 -117.8434 -119.3838 13.5701 -5.1086 7.6889

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