GENERAL INFO

Title: 000192795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Br 1 N 6 O 1
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: -957.225594208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 -3.1913 -2.1815 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1477 -128.3739 -140.0868 5.2613 -4.8644 -3.5042

JOB |

Energies

Energy Value Units
SCF Done: -957.225563628 Eh
Zero-point correction 0.261379 Eh
Thermal correction to Energy 0.280601 Eh
Thermal correction to Enthalpy 0.281545 Eh
Thermal correction to Gibbs Free Energy 0.208753 Eh
Sum of electronic and zero-point Energies -956.964185 Eh
Sum of electronic and thermal Energies -956.944963 Eh
Sum of electronic and thermal Enthalpies -956.944019 Eh
Sum of electronic and thermal Free Energies -957.016810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2255 3.6112 1.0654 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3082 -132.6539 -136.4534 1.2999 8.4806 -6.3445

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