GENERAL INFO

Title: 000243960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2S2
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: -1597.80305080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7062 -0.5923 1.8202 2.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9670 -91.3027 -86.4943 -8.5091 -3.2384 1.1464

JOB |

Energies

Energy Value Units
SCF Done: -1597.80300348 Eh
Zero-point correction 0.121151 Eh
Thermal correction to Energy 0.133648 Eh
Thermal correction to Enthalpy 0.134592 Eh
Thermal correction to Gibbs Free Energy 0.080833 Eh
Sum of electronic and zero-point Energies -1597.681853 Eh
Sum of electronic and thermal Energies -1597.669355 Eh
Sum of electronic and thermal Enthalpies -1597.668411 Eh
Sum of electronic and thermal Free Energies -1597.722171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8326 1.0176 1.5605 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8316 -90.2368 -86.1057 -8.2895 5.1109 0.5552

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