GENERAL INFO

Title: 000298628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6BrNS
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: -659.888322520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0159 -0.1264 -0.0001 1.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0394 -65.0919 -65.3838 -4.2831 0.0011 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -659.888341420 Eh
Zero-point correction 0.097875 Eh
Thermal correction to Energy 0.106297 Eh
Thermal correction to Enthalpy 0.107241 Eh
Thermal correction to Gibbs Free Energy 0.063065 Eh
Sum of electronic and zero-point Energies -659.790467 Eh
Sum of electronic and thermal Energies -659.782045 Eh
Sum of electronic and thermal Enthalpies -659.781100 Eh
Sum of electronic and thermal Free Energies -659.825276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0213 -0.0736 0.0001 1.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3289 -63.1699 -65.3839 5.3798 -0.0013 0.0008

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