GENERAL INFO

Title: 000124699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 N 4 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: -1349.68657869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 3.3913 1.5775 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7287 -89.4871 -92.5475 -4.2479 -4.9161 -1.9158

JOB |

Energies

Energy Value Units
SCF Done: -1349.68658069 Eh
Zero-point correction 0.182671 Eh
Thermal correction to Energy 0.197341 Eh
Thermal correction to Enthalpy 0.198285 Eh
Thermal correction to Gibbs Free Energy 0.139460 Eh
Sum of electronic and zero-point Energies -1349.503910 Eh
Sum of electronic and thermal Energies -1349.489240 Eh
Sum of electronic and thermal Enthalpies -1349.488295 Eh
Sum of electronic and thermal Free Energies -1349.547121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2136 3.2771 1.6855 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4217 -87.8330 -92.7153 -3.6724 -4.6331 -1.3209

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