GENERAL INFO

Title: 000085067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Br 1 N 5 O 8
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: -1507.64252187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8890 8.6142 2.3496 14.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0102 -176.4506 -183.9850 -54.6177 3.1504 3.2832

JOB |

Energies

Energy Value Units
SCF Done: -1507.64241153 Eh
Zero-point correction 0.347010 Eh
Thermal correction to Energy 0.377515 Eh
Thermal correction to Enthalpy 0.378459 Eh
Thermal correction to Gibbs Free Energy 0.280767 Eh
Sum of electronic and zero-point Energies -1507.295402 Eh
Sum of electronic and thermal Energies -1507.264897 Eh
Sum of electronic and thermal Enthalpies -1507.263953 Eh
Sum of electronic and thermal Free Energies -1507.361645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9901 6.8261 -2.3973 14.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5427 -160.4113 -183.8280 44.4605 -2.7837 -7.7156

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