GENERAL INFO

Title: 000077027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48368
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: -965.820300472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4808 -4.7872 -2.2927 5.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2791 -109.4622 -98.3425 10.5217 3.2283 -5.2370

JOB |

Energies

Energy Value Units
SCF Done: -965.820304225 Eh
Zero-point correction 0.194516 Eh
Thermal correction to Energy 0.210355 Eh
Thermal correction to Enthalpy 0.211299 Eh
Thermal correction to Gibbs Free Energy 0.148096 Eh
Sum of electronic and zero-point Energies -965.625789 Eh
Sum of electronic and thermal Energies -965.609949 Eh
Sum of electronic and thermal Enthalpies -965.609005 Eh
Sum of electronic and thermal Free Energies -965.672209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 -4.6241 -2.2692 5.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7094 -108.3175 -98.3170 15.1752 5.5643 -5.0293

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