GENERAL INFO

Title: 000121253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 N 1 O 2 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: -965.828870146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5868 3.5448 1.3872 3.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3280 -105.4167 -98.5552 -10.4978 -4.3631 -4.4259

JOB |

Energies

Energy Value Units
SCF Done: -965.828885873 Eh
Zero-point correction 0.193859 Eh
Thermal correction to Energy 0.208804 Eh
Thermal correction to Enthalpy 0.209748 Eh
Thermal correction to Gibbs Free Energy 0.150322 Eh
Sum of electronic and zero-point Energies -965.635026 Eh
Sum of electronic and thermal Energies -965.620082 Eh
Sum of electronic and thermal Enthalpies -965.619137 Eh
Sum of electronic and thermal Free Energies -965.678564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1044 3.6295 -1.2858 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8454 -108.8937 -98.5019 12.7484 -4.6530 5.0840

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