GENERAL INFO

Title: 000093395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 2 N 1 O 3
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: -384.653272553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9557 2.1999 -0.0022 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9186 -62.9876 -61.2204 7.3243 -0.0059 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -384.653316113 Eh
Zero-point correction 0.058603 Eh
Thermal correction to Energy 0.068157 Eh
Thermal correction to Enthalpy 0.069101 Eh
Thermal correction to Gibbs Free Energy 0.021367 Eh
Sum of electronic and zero-point Energies -384.594713 Eh
Sum of electronic and thermal Energies -384.585159 Eh
Sum of electronic and thermal Enthalpies -384.584215 Eh
Sum of electronic and thermal Free Energies -384.631949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.9289 3.1392 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2214 -73.1731 -55.6432 -0.0038 0.0006 -3.4042

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