GENERAL INFO

Title: 000261170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7ClN2OS
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: -1160.70791305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7732 6.1990 0.5787 6.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8839 -59.3786 -60.5667 -6.4385 -0.4619 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1160.70785670 Eh
Zero-point correction 0.106689 Eh
Thermal correction to Energy 0.117006 Eh
Thermal correction to Enthalpy 0.117950 Eh
Thermal correction to Gibbs Free Energy 0.068973 Eh
Sum of electronic and zero-point Energies -1160.601168 Eh
Sum of electronic and thermal Energies -1160.590851 Eh
Sum of electronic and thermal Enthalpies -1160.589907 Eh
Sum of electronic and thermal Free Energies -1160.638884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8230 6.5675 0.0002 6.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0858 -61.5905 -60.5546 10.6549 -0.0194 -0.0045

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