GENERAL INFO

Title: 000282335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrN3O4
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: -942.992249260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1643 -1.8885 -1.0694 3.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4600 -129.0785 -120.9992 -7.9346 -9.7662 9.1478

JOB |

Energies

Energy Value Units
SCF Done: -942.992237823 Eh
Zero-point correction 0.254457 Eh
Thermal correction to Energy 0.273784 Eh
Thermal correction to Enthalpy 0.274728 Eh
Thermal correction to Gibbs Free Energy 0.203460 Eh
Sum of electronic and zero-point Energies -942.737781 Eh
Sum of electronic and thermal Energies -942.718454 Eh
Sum of electronic and thermal Enthalpies -942.717510 Eh
Sum of electronic and thermal Free Energies -942.788778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0338 -1.8917 -1.3937 3.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6550 -114.5105 -134.0722 12.2508 5.0271 4.9151

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