GENERAL INFO

Title: 000174854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Br 1 N 3 O 8 S 1
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: -1797.48536512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8243 5.2182 1.0721 5.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1969 -194.8299 -194.8659 -3.5534 28.6727 -9.9723

JOB |

Energies

Energy Value Units
SCF Done: -1797.48533497 Eh
Zero-point correction 0.361302 Eh
Thermal correction to Energy 0.392073 Eh
Thermal correction to Enthalpy 0.393018 Eh
Thermal correction to Gibbs Free Energy 0.294722 Eh
Sum of electronic and zero-point Energies -1797.124033 Eh
Sum of electronic and thermal Energies -1797.093262 Eh
Sum of electronic and thermal Enthalpies -1797.092317 Eh
Sum of electronic and thermal Free Energies -1797.190613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5331 4.3583 -2.7759 5.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0082 -180.3468 -202.5662 16.6337 24.4825 10.4327

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