GENERAL INFO

Title: 000108339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 O 3 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: -1039.81267075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7313 0.9447 1.1194 4.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5841 -127.7497 -93.9405 -3.8167 5.6932 -2.5995

JOB |

Energies

Energy Value Units
SCF Done: -1039.81262262 Eh
Zero-point correction 0.176200 Eh
Thermal correction to Energy 0.192513 Eh
Thermal correction to Enthalpy 0.193457 Eh
Thermal correction to Gibbs Free Energy 0.129077 Eh
Sum of electronic and zero-point Energies -1039.636423 Eh
Sum of electronic and thermal Energies -1039.620110 Eh
Sum of electronic and thermal Enthalpies -1039.619166 Eh
Sum of electronic and thermal Free Energies -1039.683546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4467 0.4111 -2.1420 4.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4566 -98.8420 -121.9843 7.4337 6.1076 -12.0179

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