GENERAL INFO

Title: 000250023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN4O
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: -694.318594696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3420 -3.1933 1.6857 6.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3795 -101.9437 -105.2925 -8.3829 6.9483 3.8547

JOB |

Energies

Energy Value Units
SCF Done: -694.318582851 Eh
Zero-point correction 0.200528 Eh
Thermal correction to Energy 0.215927 Eh
Thermal correction to Enthalpy 0.216871 Eh
Thermal correction to Gibbs Free Energy 0.156606 Eh
Sum of electronic and zero-point Energies -694.118055 Eh
Sum of electronic and thermal Energies -694.102656 Eh
Sum of electronic and thermal Enthalpies -694.101712 Eh
Sum of electronic and thermal Free Energies -694.161977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8350 2.7057 0.4566 6.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3558 -100.9910 -100.3598 8.2445 -0.2770 2.8600

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