GENERAL INFO

Title: 000248969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN3O4
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: -940.703839944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7165 -1.8232 1.3891 9.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6424 -138.0751 -130.8989 -7.8359 -0.2279 -7.2157

JOB |

Energies

Energy Value Units
SCF Done: -940.703821641 Eh
Zero-point correction 0.212693 Eh
Thermal correction to Energy 0.230440 Eh
Thermal correction to Enthalpy 0.231384 Eh
Thermal correction to Gibbs Free Energy 0.165056 Eh
Sum of electronic and zero-point Energies -940.491129 Eh
Sum of electronic and thermal Energies -940.473382 Eh
Sum of electronic and thermal Enthalpies -940.472437 Eh
Sum of electronic and thermal Free Energies -940.538766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5351 -2.3797 1.6532 9.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4244 -141.0539 -126.7024 -8.7235 3.9172 -3.6670

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