GENERAL INFO

Title: 000196709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 5 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: -899.959527284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1148 -4.9853 -0.2276 5.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9280 -118.1091 -128.9363 -4.0453 -11.5754 -0.8054

JOB |

Energies

Energy Value Units
SCF Done: -899.959457851 Eh
Zero-point correction 0.228898 Eh
Thermal correction to Energy 0.246528 Eh
Thermal correction to Enthalpy 0.247473 Eh
Thermal correction to Gibbs Free Energy 0.180215 Eh
Sum of electronic and zero-point Energies -899.730560 Eh
Sum of electronic and thermal Energies -899.712929 Eh
Sum of electronic and thermal Enthalpies -899.711985 Eh
Sum of electronic and thermal Free Energies -899.779243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 4.4817 -2.9340 5.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9393 -112.0346 -122.2431 3.5528 14.9124 1.2183

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