GENERAL INFO

Title: 000095051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1043.13361399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 -5.8794 0.3252 5.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7614 -128.2908 -106.8712 -9.2671 0.7132 1.1796

JOB |

Energies

Energy Value Units
SCF Done: -1043.13349885 Eh
Zero-point correction 0.231242 Eh
Thermal correction to Energy 0.247323 Eh
Thermal correction to Enthalpy 0.248267 Eh
Thermal correction to Gibbs Free Energy 0.185512 Eh
Sum of electronic and zero-point Energies -1042.902257 Eh
Sum of electronic and thermal Energies -1042.886176 Eh
Sum of electronic and thermal Enthalpies -1042.885232 Eh
Sum of electronic and thermal Free Energies -1042.947987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9060 -5.8198 -0.0540 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1229 -126.4872 -106.7981 16.5529 0.3045 -0.0186

Report data Creative Commons License
This HTML file Creative Commons License