GENERAL INFO

Title: 000035636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 3 S 1
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: -1714.48230360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1892 0.8359 0.8360 4.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1730 -97.0702 -91.3367 2.1974 1.3037 -3.1867

JOB |

Energies

Energy Value Units
SCF Done: -1714.48231025 Eh
Zero-point correction 0.126739 Eh
Thermal correction to Energy 0.139522 Eh
Thermal correction to Enthalpy 0.140466 Eh
Thermal correction to Gibbs Free Energy 0.085914 Eh
Sum of electronic and zero-point Energies -1714.355571 Eh
Sum of electronic and thermal Energies -1714.342788 Eh
Sum of electronic and thermal Enthalpies -1714.341844 Eh
Sum of electronic and thermal Free Energies -1714.396396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3065 0.6352 -0.0480 4.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7934 -98.8105 -89.9673 1.7865 -0.3286 0.4118

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