GENERAL INFO

Title: 000254687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18BrN5O7
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: -1432.49544726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6101 1.8429 -2.7731 4.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9548 -174.3831 -179.8251 5.3146 11.9264 0.2075

JOB |

Energies

Energy Value Units
SCF Done: -1432.49545945 Eh
Zero-point correction 0.342385 Eh
Thermal correction to Energy 0.372082 Eh
Thermal correction to Enthalpy 0.373026 Eh
Thermal correction to Gibbs Free Energy 0.272947 Eh
Sum of electronic and zero-point Energies -1432.153075 Eh
Sum of electronic and thermal Energies -1432.123377 Eh
Sum of electronic and thermal Enthalpies -1432.122433 Eh
Sum of electronic and thermal Free Energies -1432.222512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7773 -2.0067 -3.2718 4.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0974 -176.5305 -176.4835 1.1178 -17.5610 0.7314

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