GENERAL INFO

Title: 000252960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN5
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: -1157.93452190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4996 1.6166 3.6861 7.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5816 -109.8685 -101.6940 11.3543 19.7157 4.1389

JOB |

Energies

Energy Value Units
SCF Done: -1157.93451491 Eh
Zero-point correction 0.198098 Eh
Thermal correction to Energy 0.212833 Eh
Thermal correction to Enthalpy 0.213777 Eh
Thermal correction to Gibbs Free Energy 0.154278 Eh
Sum of electronic and zero-point Energies -1157.736417 Eh
Sum of electronic and thermal Energies -1157.721682 Eh
Sum of electronic and thermal Enthalpies -1157.720738 Eh
Sum of electronic and thermal Free Energies -1157.780237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9067 3.2778 0.0011 7.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9478 -93.3209 -111.6451 15.2514 -0.0872 -0.0621

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