GENERAL INFO

Title: 000238746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.91545008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 -3.7085 -0.3900 4.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2054 -97.8773 -99.9238 -14.9372 -4.0941 -3.7921

JOB |

Energies

Energy Value Units
SCF Done: -1103.91549220 Eh
Zero-point correction 0.205419 Eh
Thermal correction to Energy 0.219863 Eh
Thermal correction to Enthalpy 0.220807 Eh
Thermal correction to Gibbs Free Energy 0.162930 Eh
Sum of electronic and zero-point Energies -1103.710074 Eh
Sum of electronic and thermal Energies -1103.695629 Eh
Sum of electronic and thermal Enthalpies -1103.694685 Eh
Sum of electronic and thermal Free Energies -1103.752562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8147 -3.4981 0.2929 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4111 -94.3164 -99.7233 14.3354 -3.8030 3.4955

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