GENERAL INFO

Title: 000255541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrClN2O
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: -854.151529188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3642 0.0379 -3.0218 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6669 -87.0467 -78.2360 2.9210 -8.2583 -0.8455

JOB |

Energies

Energy Value Units
SCF Done: -854.151501977 Eh
Zero-point correction 0.155575 Eh
Thermal correction to Energy 0.167699 Eh
Thermal correction to Enthalpy 0.168643 Eh
Thermal correction to Gibbs Free Energy 0.112406 Eh
Sum of electronic and zero-point Energies -853.995927 Eh
Sum of electronic and thermal Energies -853.983803 Eh
Sum of electronic and thermal Enthalpies -853.982859 Eh
Sum of electronic and thermal Free Energies -854.039096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4258 1.4115 -2.9687 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7175 -84.0006 -72.9331 -1.8123 9.3250 -6.5544

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