GENERAL INFO

Title: 000177936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 4 O 3
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: -922.031821861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2116 -0.2170 0.1163 2.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3690 -124.2153 -130.4344 19.0114 11.5918 -9.2169

JOB |

Energies

Energy Value Units
SCF Done: -922.031753404 Eh
Zero-point correction 0.248544 Eh
Thermal correction to Energy 0.266230 Eh
Thermal correction to Enthalpy 0.267174 Eh
Thermal correction to Gibbs Free Energy 0.201913 Eh
Sum of electronic and zero-point Energies -921.783210 Eh
Sum of electronic and thermal Energies -921.765524 Eh
Sum of electronic and thermal Enthalpies -921.764580 Eh
Sum of electronic and thermal Free Energies -921.829841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0756 -0.7965 0.1106 2.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5702 -137.8105 -129.3036 22.2325 7.3854 -12.1178

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