GENERAL INFO

Title: 000276731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NS
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: -1108.58723191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4045 -1.7463 0.0338 2.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4229 -104.5293 -123.0419 -1.6957 0.6171 0.7991

JOB |

Energies

Energy Value Units
SCF Done: -1108.58719642 Eh
Zero-point correction 0.270044 Eh
Thermal correction to Energy 0.285999 Eh
Thermal correction to Enthalpy 0.286943 Eh
Thermal correction to Gibbs Free Energy 0.227095 Eh
Sum of electronic and zero-point Energies -1108.317152 Eh
Sum of electronic and thermal Energies -1108.301197 Eh
Sum of electronic and thermal Enthalpies -1108.300253 Eh
Sum of electronic and thermal Free Energies -1108.360102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3299 -1.8447 -0.0341 2.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3999 -104.3085 -123.0441 2.3283 0.5789 -0.7385

Report data Creative Commons License
This HTML file Creative Commons License