GENERAL INFO

Title: 000241124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN4
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: -696.589018521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 0.9426 -0.1212 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7061 -93.2940 -114.4141 2.4614 -1.0129 -4.4012

JOB |

Energies

Energy Value Units
SCF Done: -696.589023146 Eh
Zero-point correction 0.232164 Eh
Thermal correction to Energy 0.247914 Eh
Thermal correction to Enthalpy 0.248858 Eh
Thermal correction to Gibbs Free Energy 0.187565 Eh
Sum of electronic and zero-point Energies -696.356859 Eh
Sum of electronic and thermal Energies -696.341109 Eh
Sum of electronic and thermal Enthalpies -696.340165 Eh
Sum of electronic and thermal Free Energies -696.401458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1419 0.7474 0.0506 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2122 -91.0623 -115.3021 0.2051 -0.3611 -0.0207

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