GENERAL INFO

Title: 000218807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClN2OS
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: -1549.70781333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3757 0.0703 -0.6271 0.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5321 -120.3508 -125.0630 20.7480 -1.3055 -1.1252

JOB |

Energies

Energy Value Units
SCF Done: -1549.70781476 Eh
Zero-point correction 0.319856 Eh
Thermal correction to Energy 0.340919 Eh
Thermal correction to Enthalpy 0.341863 Eh
Thermal correction to Gibbs Free Energy 0.265250 Eh
Sum of electronic and zero-point Energies -1549.387959 Eh
Sum of electronic and thermal Energies -1549.366896 Eh
Sum of electronic and thermal Enthalpies -1549.365952 Eh
Sum of electronic and thermal Free Energies -1549.442565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3776 -0.0444 0.6284 0.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2999 -119.9611 -124.9485 -20.2112 2.1851 -1.2580

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