GENERAL INFO

Title: 000254037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl2N5S
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: -1821.45033379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5489 -1.9941 -0.0001 4.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2169 -101.9316 -101.5030 0.5824 -0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1821.45037915 Eh
Zero-point correction 0.094262 Eh
Thermal correction to Energy 0.106466 Eh
Thermal correction to Enthalpy 0.107410 Eh
Thermal correction to Gibbs Free Energy 0.052352 Eh
Sum of electronic and zero-point Energies -1821.356117 Eh
Sum of electronic and thermal Energies -1821.343913 Eh
Sum of electronic and thermal Enthalpies -1821.342969 Eh
Sum of electronic and thermal Free Energies -1821.398027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6472 -1.7530 0.0001 4.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1820 -101.9952 -101.5037 -0.7241 -0.0004 -0.0004

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