GENERAL INFO

Title: 000261172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClN2OS
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: -1239.21537376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2314 5.8907 2.4509 6.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8609 -74.8827 -74.2245 16.0477 -1.3828 1.2508

JOB |

Energies

Energy Value Units
SCF Done: -1239.21538562 Eh
Zero-point correction 0.162160 Eh
Thermal correction to Energy 0.175206 Eh
Thermal correction to Enthalpy 0.176151 Eh
Thermal correction to Gibbs Free Energy 0.120838 Eh
Sum of electronic and zero-point Energies -1239.053226 Eh
Sum of electronic and thermal Energies -1239.040179 Eh
Sum of electronic and thermal Enthalpies -1239.039235 Eh
Sum of electronic and thermal Free Energies -1239.094548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2038 -5.4015 3.4052 6.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0302 -73.2581 -74.5938 15.6644 -3.5703 1.0501

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