GENERAL INFO

Title: 000233593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrN2O4
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: -808.022297444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 2.3178 -0.0303 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1760 -115.8415 -103.6427 8.0808 0.2984 -0.2908

JOB |

Energies

Energy Value Units
SCF Done: -808.022293527 Eh
Zero-point correction 0.160378 Eh
Thermal correction to Energy 0.174506 Eh
Thermal correction to Enthalpy 0.175450 Eh
Thermal correction to Gibbs Free Energy 0.116604 Eh
Sum of electronic and zero-point Energies -807.861915 Eh
Sum of electronic and thermal Energies -807.847788 Eh
Sum of electronic and thermal Enthalpies -807.846844 Eh
Sum of electronic and thermal Free Energies -807.905689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 2.3239 -0.1208 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4672 -116.3884 -103.7019 12.0140 1.1041 0.0218

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