GENERAL INFO

Title: 000299396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Br2N2O
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: -483.603488834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 4.1740 0.0192 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8150 -96.6596 -90.9401 -0.0698 14.9832 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -483.603492510 Eh
Zero-point correction 0.163351 Eh
Thermal correction to Energy 0.177466 Eh
Thermal correction to Enthalpy 0.178410 Eh
Thermal correction to Gibbs Free Energy 0.117488 Eh
Sum of electronic and zero-point Energies -483.440142 Eh
Sum of electronic and thermal Energies -483.426026 Eh
Sum of electronic and thermal Enthalpies -483.425082 Eh
Sum of electronic and thermal Free Energies -483.486005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0022 -4.1737 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0288 -79.7278 -94.3239 15.3226 0.0020 0.0016

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