GENERAL INFO

Title: 000243506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2OS
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: -1274.96968905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 4.9415 1.5338 5.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1815 -82.3498 -80.0545 6.2286 3.4049 -1.9621

JOB |

Energies

Energy Value Units
SCF Done: -1274.96969817 Eh
Zero-point correction 0.124554 Eh
Thermal correction to Energy 0.135621 Eh
Thermal correction to Enthalpy 0.136565 Eh
Thermal correction to Gibbs Free Energy 0.086501 Eh
Sum of electronic and zero-point Energies -1274.845144 Eh
Sum of electronic and thermal Energies -1274.834077 Eh
Sum of electronic and thermal Enthalpies -1274.833133 Eh
Sum of electronic and thermal Free Energies -1274.883197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 -5.8841 -0.0042 5.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6581 -91.5594 -79.2081 1.5772 0.0138 0.0055

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