GENERAL INFO

Title: 000243066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrN3O2
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: -714.296928252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6148 4.4636 -2.2541 5.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0448 -99.3712 -102.2604 -1.8936 10.6642 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -714.296954112 Eh
Zero-point correction 0.193665 Eh
Thermal correction to Energy 0.207937 Eh
Thermal correction to Enthalpy 0.208881 Eh
Thermal correction to Gibbs Free Energy 0.150305 Eh
Sum of electronic and zero-point Energies -714.103289 Eh
Sum of electronic and thermal Energies -714.089018 Eh
Sum of electronic and thermal Enthalpies -714.088073 Eh
Sum of electronic and thermal Free Energies -714.146649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3469 -2.6645 3.6791 5.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8424 -99.6308 -102.9563 2.8518 -17.8038 -1.6051

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