GENERAL INFO

Title: 000133263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1076.96546011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7596 -1.5474 -3.3189 6.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7894 -111.2798 -111.3775 -4.5211 -5.0118 6.7260

JOB |

Energies

Energy Value Units
SCF Done: -1076.96548400 Eh
Zero-point correction 0.174891 Eh
Thermal correction to Energy 0.190983 Eh
Thermal correction to Enthalpy 0.191927 Eh
Thermal correction to Gibbs Free Energy 0.129722 Eh
Sum of electronic and zero-point Energies -1076.790593 Eh
Sum of electronic and thermal Energies -1076.774501 Eh
Sum of electronic and thermal Enthalpies -1076.773557 Eh
Sum of electronic and thermal Free Energies -1076.835762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3937 1.1103 -4.0323 6.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2091 -112.1079 -112.4407 -5.1950 1.3840 -5.7036

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