GENERAL INFO

Title: 000216615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClN3S
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: -1291.98856437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7828 2.0136 1.2920 7.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5886 -84.1113 -85.2564 -8.4709 0.7485 -1.6764

JOB |

Energies

Energy Value Units
SCF Done: -1291.98856978 Eh
Zero-point correction 0.123539 Eh
Thermal correction to Energy 0.133960 Eh
Thermal correction to Enthalpy 0.134904 Eh
Thermal correction to Gibbs Free Energy 0.086977 Eh
Sum of electronic and zero-point Energies -1291.865031 Eh
Sum of electronic and thermal Energies -1291.854610 Eh
Sum of electronic and thermal Enthalpies -1291.853666 Eh
Sum of electronic and thermal Free Energies -1291.901593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7807 2.1237 1.1146 7.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3397 -83.4435 -85.1782 -6.2917 0.9572 -1.2811

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