GENERAL INFO

Title: 000260827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Br2NO3S
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: -1131.04793081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6169 4.3668 2.9265 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3794 -139.0118 -132.7418 1.4345 5.8840 1.9296

JOB |

Energies

Energy Value Units
SCF Done: -1131.04791072 Eh
Zero-point correction 0.219765 Eh
Thermal correction to Energy 0.240822 Eh
Thermal correction to Enthalpy 0.241766 Eh
Thermal correction to Gibbs Free Energy 0.166042 Eh
Sum of electronic and zero-point Energies -1130.828146 Eh
Sum of electronic and thermal Energies -1130.807089 Eh
Sum of electronic and thermal Enthalpies -1130.806145 Eh
Sum of electronic and thermal Free Energies -1130.881869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6236 0.5414 -5.2268 5.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6172 -132.0018 -136.7903 8.9217 1.0013 -3.1843

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