GENERAL INFO

Title: 000220187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrNO2S
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: -811.418768279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0186 2.4562 3.4370 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1637 -72.1152 -81.2569 -3.4984 -1.6879 0.5125

JOB |

Energies

Energy Value Units
SCF Done: -811.418758351 Eh
Zero-point correction 0.128974 Eh
Thermal correction to Energy 0.141428 Eh
Thermal correction to Enthalpy 0.142372 Eh
Thermal correction to Gibbs Free Energy 0.087423 Eh
Sum of electronic and zero-point Energies -811.289784 Eh
Sum of electronic and thermal Energies -811.277330 Eh
Sum of electronic and thermal Enthalpies -811.276386 Eh
Sum of electronic and thermal Free Energies -811.331335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 2.1207 -3.7664 4.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2489 -68.8221 -81.8419 4.3444 0.7607 -3.0881

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