GENERAL INFO

Title: 000279043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN5
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: -1236.46738448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 2.0516 0.0333 2.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3245 -117.1902 -121.3166 -4.9504 0.3063 -0.0709

JOB |

Energies

Energy Value Units
SCF Done: -1236.46732481 Eh
Zero-point correction 0.251451 Eh
Thermal correction to Energy 0.268949 Eh
Thermal correction to Enthalpy 0.269894 Eh
Thermal correction to Gibbs Free Energy 0.206310 Eh
Sum of electronic and zero-point Energies -1236.215874 Eh
Sum of electronic and thermal Energies -1236.198375 Eh
Sum of electronic and thermal Enthalpies -1236.197431 Eh
Sum of electronic and thermal Free Energies -1236.261015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 1.9822 0.0005 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5835 -115.0574 -121.3192 -7.9953 -0.0078 -0.0098

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