GENERAL INFO

Title: 000035041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 1 N 5
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: -673.372043105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 -3.6673 1.2987 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4029 -92.7138 -107.1801 10.5649 -3.9463 6.4199

JOB |

Energies

Energy Value Units
SCF Done: -673.372015437 Eh
Zero-point correction 0.195034 Eh
Thermal correction to Energy 0.209023 Eh
Thermal correction to Enthalpy 0.209968 Eh
Thermal correction to Gibbs Free Energy 0.151361 Eh
Sum of electronic and zero-point Energies -673.176982 Eh
Sum of electronic and thermal Energies -673.162992 Eh
Sum of electronic and thermal Enthalpies -673.162048 Eh
Sum of electronic and thermal Free Energies -673.220654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1377 3.6762 0.5879 3.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7180 -84.4124 -103.9658 8.1646 4.5312 -6.2290

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