GENERAL INFO

Title: 000186738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 2 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: -1098.40089485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0446 1.6895 -0.3763 5.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2242 -133.9526 -122.9315 -7.7707 4.1509 -7.6571

JOB |

Energies

Energy Value Units
SCF Done: -1098.40083340 Eh
Zero-point correction 0.237037 Eh
Thermal correction to Energy 0.252904 Eh
Thermal correction to Enthalpy 0.253848 Eh
Thermal correction to Gibbs Free Energy 0.191687 Eh
Sum of electronic and zero-point Energies -1098.163796 Eh
Sum of electronic and thermal Energies -1098.147930 Eh
Sum of electronic and thermal Enthalpies -1098.146985 Eh
Sum of electronic and thermal Free Energies -1098.209146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2396 0.8937 -0.4271 5.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7500 -127.6519 -124.6953 9.2768 3.5496 10.5268

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