GENERAL INFO

Title: 000240570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrClN3S
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: -1498.62940151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3008 1.9379 -0.1064 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9074 -122.1738 -127.8948 0.3736 -10.9291 3.4734

JOB |

Energies

Energy Value Units
SCF Done: -1498.62938667 Eh
Zero-point correction 0.207797 Eh
Thermal correction to Energy 0.225532 Eh
Thermal correction to Enthalpy 0.226476 Eh
Thermal correction to Gibbs Free Energy 0.158219 Eh
Sum of electronic and zero-point Energies -1498.421590 Eh
Sum of electronic and thermal Energies -1498.403855 Eh
Sum of electronic and thermal Enthalpies -1498.402911 Eh
Sum of electronic and thermal Free Energies -1498.471167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3462 1.6936 0.7096 4.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5100 -118.0118 -127.3645 8.7368 -8.0701 0.9618

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