GENERAL INFO

Title: 000289926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrNS
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: -734.805196045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1171 1.7033 -0.0004 1.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8663 -71.9965 -77.5966 -8.4342 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -734.805177289 Eh
Zero-point correction 0.090149 Eh
Thermal correction to Energy 0.098201 Eh
Thermal correction to Enthalpy 0.099145 Eh
Thermal correction to Gibbs Free Energy 0.055694 Eh
Sum of electronic and zero-point Energies -734.715028 Eh
Sum of electronic and thermal Energies -734.706977 Eh
Sum of electronic and thermal Enthalpies -734.706032 Eh
Sum of electronic and thermal Free Energies -734.749483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6419 -1.5816 -0.0001 1.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3993 -64.2168 -77.5973 -8.1001 -0.0005 0.0001

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