GENERAL INFO

Title: 000220234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Br4N2O4
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: -617.864732034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0456 0.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9989 -121.2209 -109.6507 -4.9605 -0.0008 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -617.864713556 Eh
Zero-point correction 0.091580 Eh
Thermal correction to Energy 0.108211 Eh
Thermal correction to Enthalpy 0.109156 Eh
Thermal correction to Gibbs Free Energy 0.040540 Eh
Sum of electronic and zero-point Energies -617.773133 Eh
Sum of electronic and thermal Energies -617.756502 Eh
Sum of electronic and thermal Enthalpies -617.755558 Eh
Sum of electronic and thermal Free Energies -617.824174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0458 0.0000 0.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9621 -109.6448 -127.2576 0.0006 11.9920 -0.0008

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