GENERAL INFO

Title: 000108489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Br 1 N 2 O 4
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: -696.340353303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3230 1.3332 -2.2722 4.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1002 -92.4486 -97.7786 -15.1839 -14.3222 -1.5287

JOB |

Energies

Energy Value Units
SCF Done: -696.340345323 Eh
Zero-point correction 0.186604 Eh
Thermal correction to Energy 0.202577 Eh
Thermal correction to Enthalpy 0.203521 Eh
Thermal correction to Gibbs Free Energy 0.138425 Eh
Sum of electronic and zero-point Energies -696.153741 Eh
Sum of electronic and thermal Energies -696.137769 Eh
Sum of electronic and thermal Enthalpies -696.136824 Eh
Sum of electronic and thermal Free Energies -696.201920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6758 2.0732 0.4144 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2861 -98.7160 -89.8092 12.9086 -16.6065 4.0574

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