GENERAL INFO

Title: 000232311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN7
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: -781.519130351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6319 -2.4283 0.1589 5.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7837 -100.8583 -117.7129 3.6566 -0.0804 -1.1418

JOB |

Energies

Energy Value Units
SCF Done: -781.519138912 Eh
Zero-point correction 0.182667 Eh
Thermal correction to Energy 0.197402 Eh
Thermal correction to Enthalpy 0.198346 Eh
Thermal correction to Gibbs Free Energy 0.139472 Eh
Sum of electronic and zero-point Energies -781.336472 Eh
Sum of electronic and thermal Energies -781.321737 Eh
Sum of electronic and thermal Enthalpies -781.320793 Eh
Sum of electronic and thermal Free Energies -781.379667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5228 2.6309 0.0216 5.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5363 -101.0699 -117.7897 -5.9445 -0.1098 0.0619

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