GENERAL INFO

Title: 000178443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -746.379594663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0728 -0.3717 -2.9115 5.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0938 -119.3710 -127.6033 -9.3253 0.1367 12.9514

JOB |

Energies

Energy Value Units
SCF Done: -746.379586222 Eh
Zero-point correction 0.219033 Eh
Thermal correction to Energy 0.236783 Eh
Thermal correction to Enthalpy 0.237728 Eh
Thermal correction to Gibbs Free Energy 0.169228 Eh
Sum of electronic and zero-point Energies -746.160553 Eh
Sum of electronic and thermal Energies -746.142803 Eh
Sum of electronic and thermal Enthalpies -746.141859 Eh
Sum of electronic and thermal Free Energies -746.210358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4030 -2.8884 2.2967 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7842 -108.8858 -132.8670 2.0925 2.3656 -4.7946

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