GENERAL INFO

Title: 000035177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 1 N 6 S 2
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: -2005.65281119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6195 -2.2493 0.0914 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8696 -132.9955 -136.2913 6.6487 0.0710 0.1827

JOB |

Energies

Energy Value Units
SCF Done: -2005.65274615 Eh
Zero-point correction 0.150799 Eh
Thermal correction to Energy 0.168615 Eh
Thermal correction to Enthalpy 0.169560 Eh
Thermal correction to Gibbs Free Energy 0.098789 Eh
Sum of electronic and zero-point Energies -2005.501948 Eh
Sum of electronic and thermal Energies -2005.484131 Eh
Sum of electronic and thermal Enthalpies -2005.483187 Eh
Sum of electronic and thermal Free Energies -2005.553957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3910 -2.3995 -0.0029 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8950 -131.3053 -136.2707 -4.4180 0.0795 -0.2608

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