GENERAL INFO

Title: 000242234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrClN3S
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: -1305.89127808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2924 4.9596 -0.5528 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3722 -97.7914 -100.2251 1.7251 -0.3600 -3.8607

JOB |

Energies

Energy Value Units
SCF Done: -1305.89130452 Eh
Zero-point correction 0.132132 Eh
Thermal correction to Energy 0.145842 Eh
Thermal correction to Enthalpy 0.146786 Eh
Thermal correction to Gibbs Free Energy 0.089619 Eh
Sum of electronic and zero-point Energies -1305.759173 Eh
Sum of electronic and thermal Energies -1305.745463 Eh
Sum of electronic and thermal Enthalpies -1305.744519 Eh
Sum of electronic and thermal Free Energies -1305.801686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5236 5.8608 1.0589 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6255 -95.4958 -99.8803 4.3659 -1.5130 3.1545

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