GENERAL INFO

Title: 000256707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3
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: -1048.64122947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4473 3.3510 0.1310 4.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1163 -75.4939 -98.9379 -7.8043 -0.3982 0.6682

JOB |

Energies

Energy Value Units
SCF Done: -1048.64122726 Eh
Zero-point correction 0.188407 Eh
Thermal correction to Energy 0.201993 Eh
Thermal correction to Enthalpy 0.202937 Eh
Thermal correction to Gibbs Free Energy 0.144834 Eh
Sum of electronic and zero-point Energies -1048.452821 Eh
Sum of electronic and thermal Energies -1048.439235 Eh
Sum of electronic and thermal Enthalpies -1048.438291 Eh
Sum of electronic and thermal Free Energies -1048.496393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4851 -3.3255 -0.0329 4.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0493 -75.6665 -98.9578 9.3373 0.1170 -0.1097

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