GENERAL INFO

Title: 000051216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 N 4 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: -1271.18876354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9413 0.1195 0.2277 5.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5438 -64.4575 -80.2689 0.3335 -4.9545 0.3163

JOB |

Energies

Energy Value Units
SCF Done: -1271.18877519 Eh
Zero-point correction 0.127383 Eh
Thermal correction to Energy 0.138962 Eh
Thermal correction to Enthalpy 0.139906 Eh
Thermal correction to Gibbs Free Energy 0.089188 Eh
Sum of electronic and zero-point Energies -1271.061392 Eh
Sum of electronic and thermal Energies -1271.049813 Eh
Sum of electronic and thermal Enthalpies -1271.048869 Eh
Sum of electronic and thermal Free Energies -1271.099587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9148 -0.0031 0.6155 5.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4546 -64.4479 -79.7121 -0.0099 -4.3837 0.0146

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