GENERAL INFO

Title: 000011441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 N 2 O 4
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: -653.271347785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4754 -4.6946 0.0077 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1183 -81.9074 -81.0265 2.6035 0.0126 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -653.271351826 Eh
Zero-point correction 0.090621 Eh
Thermal correction to Energy 0.100954 Eh
Thermal correction to Enthalpy 0.101898 Eh
Thermal correction to Gibbs Free Energy 0.052597 Eh
Sum of electronic and zero-point Energies -653.180731 Eh
Sum of electronic and thermal Energies -653.170398 Eh
Sum of electronic and thermal Enthalpies -653.169453 Eh
Sum of electronic and thermal Free Energies -653.218754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8302 -4.3493 0.0077 4.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5424 -87.2242 -81.0256 4.6542 0.0204 0.0065

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