GENERAL INFO

Title: 000130929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 O 4 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: -1115.09054290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3716 -0.9208 -0.4792 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8036 -105.8414 -111.0754 15.7540 -4.3389 -4.6369

JOB |

Energies

Energy Value Units
SCF Done: -1115.09055691 Eh
Zero-point correction 0.181973 Eh
Thermal correction to Energy 0.199185 Eh
Thermal correction to Enthalpy 0.200130 Eh
Thermal correction to Gibbs Free Energy 0.134377 Eh
Sum of electronic and zero-point Energies -1114.908584 Eh
Sum of electronic and thermal Energies -1114.891372 Eh
Sum of electronic and thermal Enthalpies -1114.890427 Eh
Sum of electronic and thermal Free Energies -1114.956180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3911 0.0858 0.9460 4.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5176 -99.0122 -114.0042 -15.9214 -1.8214 -1.0749

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