GENERAL INFO

Title: 000252475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2S
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: -1160.53744684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7137 3.1367 -0.0922 3.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0106 -66.0603 -67.9129 -8.5487 0.8620 -0.0650

JOB |

Energies

Energy Value Units
SCF Done: -1160.53743222 Eh
Zero-point correction 0.091986 Eh
Thermal correction to Energy 0.101060 Eh
Thermal correction to Enthalpy 0.102005 Eh
Thermal correction to Gibbs Free Energy 0.056699 Eh
Sum of electronic and zero-point Energies -1160.445446 Eh
Sum of electronic and thermal Energies -1160.436372 Eh
Sum of electronic and thermal Enthalpies -1160.435428 Eh
Sum of electronic and thermal Free Energies -1160.480734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8986 3.0296 0.0047 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8741 -65.0413 -67.9407 8.5871 -0.0065 0.0015

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