GENERAL INFO

Title: 000195778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 O 4 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: -1193.58673270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3706 -2.3719 -2.7917 5.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8913 -126.3635 -121.9790 9.2493 -15.9676 -4.4259

JOB |

Energies

Energy Value Units
SCF Done: -1193.58666369 Eh
Zero-point correction 0.237493 Eh
Thermal correction to Energy 0.257831 Eh
Thermal correction to Enthalpy 0.258775 Eh
Thermal correction to Gibbs Free Energy 0.182919 Eh
Sum of electronic and zero-point Energies -1193.349171 Eh
Sum of electronic and thermal Energies -1193.328833 Eh
Sum of electronic and thermal Enthalpies -1193.327889 Eh
Sum of electronic and thermal Free Energies -1193.403744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7852 2.7556 -1.4240 5.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5428 -127.4671 -121.0786 0.7368 18.3413 3.6920

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