GENERAL INFO

Title: 000221162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5
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: -1160.38947585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0544 5.5043 1.0632 6.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2248 -87.4710 -112.5465 -6.0018 -0.1939 -0.1172

JOB |

Energies

Energy Value Units
SCF Done: -1160.38950127 Eh
Zero-point correction 0.243024 Eh
Thermal correction to Energy 0.259621 Eh
Thermal correction to Enthalpy 0.260565 Eh
Thermal correction to Gibbs Free Energy 0.198465 Eh
Sum of electronic and zero-point Energies -1160.146477 Eh
Sum of electronic and thermal Energies -1160.129880 Eh
Sum of electronic and thermal Enthalpies -1160.128936 Eh
Sum of electronic and thermal Free Energies -1160.191036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3385 -5.4138 0.5495 6.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4899 -87.5283 -112.3187 -9.3274 0.3278 1.7233

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