GENERAL INFO

Title: 000232285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrN5O
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: -748.507866366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1666 2.4958 6.8998 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0408 -93.3725 -100.2292 10.7802 10.6666 5.7169

JOB |

Energies

Energy Value Units
SCF Done: -748.507819878 Eh
Zero-point correction 0.197751 Eh
Thermal correction to Energy 0.213779 Eh
Thermal correction to Enthalpy 0.214723 Eh
Thermal correction to Gibbs Free Energy 0.152222 Eh
Sum of electronic and zero-point Energies -748.310069 Eh
Sum of electronic and thermal Energies -748.294041 Eh
Sum of electronic and thermal Enthalpies -748.293097 Eh
Sum of electronic and thermal Free Energies -748.355597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 -7.4160 1.8516 7.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8456 -101.4627 -101.1233 34.2410 4.1273 1.1859

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