GENERAL INFO

Title: 000239273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrN2O4
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: -846.164565916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3315 -2.0014 1.2482 4.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0773 -121.8721 -105.5543 2.1501 -3.3704 -0.1609

JOB |

Energies

Energy Value Units
SCF Done: -846.164539006 Eh
Zero-point correction 0.166387 Eh
Thermal correction to Energy 0.181999 Eh
Thermal correction to Enthalpy 0.182943 Eh
Thermal correction to Gibbs Free Energy 0.120219 Eh
Sum of electronic and zero-point Energies -845.998152 Eh
Sum of electronic and thermal Energies -845.982540 Eh
Sum of electronic and thermal Enthalpies -845.981596 Eh
Sum of electronic and thermal Free Energies -846.044320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2825 -0.0187 2.4467 4.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3736 -112.5272 -113.3376 -3.4040 -3.9146 9.4667

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