GENERAL INFO

Title: 000121333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1830.98282861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7513 5.1326 1.3346 5.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5735 -112.6946 -107.4499 11.6670 0.9399 -3.7684

JOB |

Energies

Energy Value Units
SCF Done: -1830.98281860 Eh
Zero-point correction 0.188664 Eh
Thermal correction to Energy 0.205119 Eh
Thermal correction to Enthalpy 0.206063 Eh
Thermal correction to Gibbs Free Energy 0.141017 Eh
Sum of electronic and zero-point Energies -1830.794154 Eh
Sum of electronic and thermal Energies -1830.777700 Eh
Sum of electronic and thermal Enthalpies -1830.776755 Eh
Sum of electronic and thermal Free Energies -1830.841802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6531 -4.7020 -0.4907 5.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9252 -112.1618 -106.4949 -6.3878 2.3896 -3.0413

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