GENERAL INFO

Title: 000257142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9BrN4O2
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: -654.219569988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4580 5.2928 -3.8288 8.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6935 -92.6502 -103.2535 -8.2369 7.2973 6.1879

JOB |

Energies

Energy Value Units
SCF Done: -654.219533251 Eh
Zero-point correction 0.167437 Eh
Thermal correction to Energy 0.181821 Eh
Thermal correction to Enthalpy 0.182765 Eh
Thermal correction to Gibbs Free Energy 0.123697 Eh
Sum of electronic and zero-point Energies -654.052096 Eh
Sum of electronic and thermal Energies -654.037712 Eh
Sum of electronic and thermal Enthalpies -654.036768 Eh
Sum of electronic and thermal Free Energies -654.095836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4405 5.2754 -1.7760 8.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2302 -103.8692 -92.6354 8.1307 -4.3356 -3.7558

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