GENERAL INFO

Title: 000245158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2BrClN2O4
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: -1112.63309917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8146 -3.6347 -0.1597 3.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9063 -91.8839 -98.1683 -1.9769 -0.8191 -0.5777

JOB |

Energies

Energy Value Units
SCF Done: -1112.63306093 Eh
Zero-point correction 0.080215 Eh
Thermal correction to Energy 0.092213 Eh
Thermal correction to Enthalpy 0.093157 Eh
Thermal correction to Gibbs Free Energy 0.039084 Eh
Sum of electronic and zero-point Energies -1112.552846 Eh
Sum of electronic and thermal Energies -1112.540848 Eh
Sum of electronic and thermal Enthalpies -1112.539904 Eh
Sum of electronic and thermal Free Energies -1112.593977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3893 -3.4582 -0.0743 3.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9972 -96.4798 -98.1415 3.0249 -1.0597 1.1278

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