GENERAL INFO

Title: 000143170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 1 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: -1213.43569387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2123 0.5310 -0.0018 2.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7119 -73.0882 -71.1940 -1.3521 -0.0059 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1213.43567115 Eh
Zero-point correction 0.065544 Eh
Thermal correction to Energy 0.073414 Eh
Thermal correction to Enthalpy 0.074358 Eh
Thermal correction to Gibbs Free Energy 0.031974 Eh
Sum of electronic and zero-point Energies -1213.370127 Eh
Sum of electronic and thermal Energies -1213.362257 Eh
Sum of electronic and thermal Enthalpies -1213.361313 Eh
Sum of electronic and thermal Free Energies -1213.403697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2654 0.2001 -0.0020 2.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9305 -73.5336 -71.1936 -1.9331 -0.0064 0.0003

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