GENERAL INFO

Title: 000028586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 1 O 1 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1586.81020555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8590 1.4395 -0.3954 8.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0151 -120.2142 -131.5866 4.3124 -1.4343 0.6657

JOB |

Energies

Energy Value Units
SCF Done: -1586.81006457 Eh
Zero-point correction 0.375911 Eh
Thermal correction to Energy 0.396560 Eh
Thermal correction to Enthalpy 0.397504 Eh
Thermal correction to Gibbs Free Energy 0.325348 Eh
Sum of electronic and zero-point Energies -1586.434154 Eh
Sum of electronic and thermal Energies -1586.413505 Eh
Sum of electronic and thermal Enthalpies -1586.412560 Eh
Sum of electronic and thermal Free Energies -1586.484716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7384 -3.2874 -0.9337 9.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8445 -119.0662 -128.3853 -12.5332 -5.1845 6.3397

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