GENERAL INFO

Title: 000230894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4
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: -1101.49905001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9977 -0.1213 -0.0751 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8138 -94.9618 -100.3011 -4.7956 -0.5144 3.5675

JOB |

Energies

Energy Value Units
SCF Done: -1101.49905815 Eh
Zero-point correction 0.161623 Eh
Thermal correction to Energy 0.173523 Eh
Thermal correction to Enthalpy 0.174468 Eh
Thermal correction to Gibbs Free Energy 0.121937 Eh
Sum of electronic and zero-point Energies -1101.337435 Eh
Sum of electronic and thermal Energies -1101.325535 Eh
Sum of electronic and thermal Enthalpies -1101.324590 Eh
Sum of electronic and thermal Free Energies -1101.377121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9975 -0.1322 -0.0821 5.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7714 -94.3808 -100.5035 -4.1779 0.2412 -3.4186

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