GENERAL INFO

Title: 000072778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Br 1 N 2 O 3 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: -1324.55170694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4939 4.0495 2.3820 7.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9078 -148.0927 -147.4528 -14.9519 15.0022 -2.3993

JOB |

Energies

Energy Value Units
SCF Done: -1324.55174364 Eh
Zero-point correction 0.247047 Eh
Thermal correction to Energy 0.269226 Eh
Thermal correction to Enthalpy 0.270170 Eh
Thermal correction to Gibbs Free Energy 0.190209 Eh
Sum of electronic and zero-point Energies -1324.304697 Eh
Sum of electronic and thermal Energies -1324.282517 Eh
Sum of electronic and thermal Enthalpies -1324.281573 Eh
Sum of electronic and thermal Free Energies -1324.361535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3130 4.6865 1.4343 7.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1078 -147.8797 -146.6374 -16.4964 16.6472 -2.8653

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