GENERAL INFO

Title: 000175821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Br 1 N 3 O 8 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: -1797.46584234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3803 0.4297 -2.7889 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4078 -165.2317 -194.0973 21.6204 -10.3450 -2.8697

JOB |

Energies

Energy Value Units
SCF Done: -1797.46578425 Eh
Zero-point correction 0.360499 Eh
Thermal correction to Energy 0.391558 Eh
Thermal correction to Enthalpy 0.392502 Eh
Thermal correction to Gibbs Free Energy 0.292083 Eh
Sum of electronic and zero-point Energies -1797.105285 Eh
Sum of electronic and thermal Energies -1797.074227 Eh
Sum of electronic and thermal Enthalpies -1797.073282 Eh
Sum of electronic and thermal Free Energies -1797.173702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4752 0.8672 -2.5604 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1775 -164.1569 -195.1732 21.8726 -6.6071 2.2503

Report data Creative Commons License
This HTML file Creative Commons License