GENERAL INFO

Title: 000136690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 N 2 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: -656.755335138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3603 1.0940 -0.0066 1.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0895 -103.9927 -90.5028 8.9720 0.0230 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -656.755307229 Eh
Zero-point correction 0.143156 Eh
Thermal correction to Energy 0.155504 Eh
Thermal correction to Enthalpy 0.156449 Eh
Thermal correction to Gibbs Free Energy 0.102553 Eh
Sum of electronic and zero-point Energies -656.612151 Eh
Sum of electronic and thermal Energies -656.599803 Eh
Sum of electronic and thermal Enthalpies -656.598859 Eh
Sum of electronic and thermal Free Energies -656.652754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1128 -1.3448 0.0072 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3358 -107.0207 -90.5022 -3.4379 -0.0364 -0.0011

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