GENERAL INFO

Title: 000273294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrN5O5
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: -1127.56264757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 1.8460 -0.9196 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9115 -150.8351 -144.6112 -11.3857 4.3823 7.1825

JOB |

Energies

Energy Value Units
SCF Done: -1127.56263977 Eh
Zero-point correction 0.270278 Eh
Thermal correction to Energy 0.292126 Eh
Thermal correction to Enthalpy 0.293070 Eh
Thermal correction to Gibbs Free Energy 0.216188 Eh
Sum of electronic and zero-point Energies -1127.292362 Eh
Sum of electronic and thermal Energies -1127.270514 Eh
Sum of electronic and thermal Enthalpies -1127.269570 Eh
Sum of electronic and thermal Free Energies -1127.346452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4804 -0.6279 -1.7405 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9758 -142.3988 -149.8548 5.1024 14.5591 -4.5574

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