GENERAL INFO

Title: 000192933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 4 O 3
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: -844.665621436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9740 -2.6481 -1.1650 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8302 -111.0422 -116.8130 -0.3569 -4.6036 -2.1421

JOB |

Energies

Energy Value Units
SCF Done: -844.665593864 Eh
Zero-point correction 0.210984 Eh
Thermal correction to Energy 0.228413 Eh
Thermal correction to Enthalpy 0.229358 Eh
Thermal correction to Gibbs Free Energy 0.163690 Eh
Sum of electronic and zero-point Energies -844.454609 Eh
Sum of electronic and thermal Energies -844.437180 Eh
Sum of electronic and thermal Enthalpies -844.436236 Eh
Sum of electronic and thermal Free Energies -844.501904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9794 -2.5064 -1.4375 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8336 -111.1591 -117.2298 -2.4274 -5.1495 -1.4978

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