GENERAL INFO

Title: 000026230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1675.22802296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0831 0.7769 -0.2492 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0631 -91.9236 -83.8047 2.6003 -0.7675 0.8871

JOB |

Energies

Energy Value Units
SCF Done: -1675.22800930 Eh
Zero-point correction 0.099233 Eh
Thermal correction to Energy 0.110681 Eh
Thermal correction to Enthalpy 0.111625 Eh
Thermal correction to Gibbs Free Energy 0.059527 Eh
Sum of electronic and zero-point Energies -1675.128776 Eh
Sum of electronic and thermal Energies -1675.117328 Eh
Sum of electronic and thermal Enthalpies -1675.116384 Eh
Sum of electronic and thermal Free Energies -1675.168482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1056 0.6970 0.0033 4.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7718 -92.1502 -83.7369 -2.4290 -0.0223 -0.0056

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