GENERAL INFO

Title: 000178947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 1 N 1 O 1 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: -1158.48788703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1227 -3.0151 0.7727 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7649 -128.9126 -137.0116 9.0798 -1.6545 -4.5487

JOB |

Energies

Energy Value Units
SCF Done: -1158.48793881 Eh
Zero-point correction 0.255977 Eh
Thermal correction to Energy 0.274340 Eh
Thermal correction to Enthalpy 0.275284 Eh
Thermal correction to Gibbs Free Energy 0.207409 Eh
Sum of electronic and zero-point Energies -1158.231962 Eh
Sum of electronic and thermal Energies -1158.213599 Eh
Sum of electronic and thermal Enthalpies -1158.212655 Eh
Sum of electronic and thermal Free Energies -1158.280530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4408 2.5906 0.9455 4.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0144 -132.2325 -136.4147 10.8255 3.5361 4.5662

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