GENERAL INFO

Title: 000182097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1118.05527623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9296 6.1930 -2.4399 6.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0787 -135.7005 -115.1082 -15.8321 3.9887 3.7623

JOB |

Energies

Energy Value Units
SCF Done: -1118.05530159 Eh
Zero-point correction 0.217014 Eh
Thermal correction to Energy 0.234309 Eh
Thermal correction to Enthalpy 0.235253 Eh
Thermal correction to Gibbs Free Energy 0.168319 Eh
Sum of electronic and zero-point Energies -1117.838288 Eh
Sum of electronic and thermal Energies -1117.820992 Eh
Sum of electronic and thermal Enthalpies -1117.820048 Eh
Sum of electronic and thermal Free Energies -1117.886983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4533 6.4432 2.5107 6.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1993 -127.8219 -115.3580 21.9525 7.7150 -3.2794

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