GENERAL INFO

Title: 000116400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1166.27867381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 0.3755 -7.1769 7.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8349 -123.0795 -122.3483 3.3649 -0.6080 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1166.27867431 Eh
Zero-point correction 0.327349 Eh
Thermal correction to Energy 0.348517 Eh
Thermal correction to Enthalpy 0.349461 Eh
Thermal correction to Gibbs Free Energy 0.278299 Eh
Sum of electronic and zero-point Energies -1165.951325 Eh
Sum of electronic and thermal Energies -1165.930158 Eh
Sum of electronic and thermal Enthalpies -1165.929213 Eh
Sum of electronic and thermal Free Energies -1166.000376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -7.1900 0.0094 7.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4722 -122.3128 -123.4076 0.0286 1.6041 -0.0237

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