GENERAL INFO

Title: 000261175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2N2OS
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: -1735.38970827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1091 4.1383 0.3050 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6432 -121.3646 -91.2991 15.8607 -2.4994 7.7836

JOB |

Energies

Energy Value Units
SCF Done: -1735.38967942 Eh
Zero-point correction 0.134457 Eh
Thermal correction to Energy 0.148884 Eh
Thermal correction to Enthalpy 0.149828 Eh
Thermal correction to Gibbs Free Energy 0.089332 Eh
Sum of electronic and zero-point Energies -1735.255223 Eh
Sum of electronic and thermal Energies -1735.240796 Eh
Sum of electronic and thermal Enthalpies -1735.239852 Eh
Sum of electronic and thermal Free Energies -1735.300347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1238 -2.7961 0.1637 5.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0338 -93.6956 -89.8116 -6.9630 -5.0623 0.2477

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