GENERAL INFO

Title: 000178440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 2 N 4 O 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: -745.186446082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 1.5825 0.8536 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4360 -123.7986 -121.4567 -17.6838 0.4233 4.7418

JOB |

Energies

Energy Value Units
SCF Done: -745.186438145 Eh
Zero-point correction 0.195707 Eh
Thermal correction to Energy 0.212997 Eh
Thermal correction to Enthalpy 0.213941 Eh
Thermal correction to Gibbs Free Energy 0.145404 Eh
Sum of electronic and zero-point Energies -744.990731 Eh
Sum of electronic and thermal Energies -744.973442 Eh
Sum of electronic and thermal Enthalpies -744.972497 Eh
Sum of electronic and thermal Free Energies -745.041034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4983 -1.8149 0.3163 1.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6191 -121.9418 -123.9960 -14.2963 -6.6338 -4.3106

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