GENERAL INFO

Title: 000247335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12BrN3O4
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: -827.679746059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7578 4.3345 3.1598 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0034 -109.3628 -116.1204 0.0120 -8.4548 -6.3410

JOB |

Energies

Energy Value Units
SCF Done: -827.679799954 Eh
Zero-point correction 0.216420 Eh
Thermal correction to Energy 0.233230 Eh
Thermal correction to Enthalpy 0.234174 Eh
Thermal correction to Gibbs Free Energy 0.170434 Eh
Sum of electronic and zero-point Energies -827.463380 Eh
Sum of electronic and thermal Energies -827.446570 Eh
Sum of electronic and thermal Enthalpies -827.445626 Eh
Sum of electronic and thermal Free Energies -827.509366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1592 -5.8891 -0.5931 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4181 -124.4617 -107.3030 7.2978 3.0068 4.7122

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