GENERAL INFO

Title: 000238748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145241
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: -1103.93287992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6284 0.6738 0.1602 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0263 -79.3258 -106.0506 7.8528 1.4734 2.6179

JOB |

Energies

Energy Value Units
SCF Done: -1103.93290668 Eh
Zero-point correction 0.205451 Eh
Thermal correction to Energy 0.219216 Eh
Thermal correction to Enthalpy 0.220161 Eh
Thermal correction to Gibbs Free Energy 0.163920 Eh
Sum of electronic and zero-point Energies -1103.727456 Eh
Sum of electronic and thermal Energies -1103.713690 Eh
Sum of electronic and thermal Enthalpies -1103.712746 Eh
Sum of electronic and thermal Free Energies -1103.768986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6729 0.3911 0.0389 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3947 -77.9370 -106.2669 -4.9659 0.3649 0.0453

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