GENERAL INFO

Title: 000230633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN4
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: -1027.79309513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9463 -4.4890 0.7182 6.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4634 -97.5354 -89.3466 0.1844 -0.7001 1.6175

JOB |

Energies

Energy Value Units
SCF Done: -1027.79309969 Eh
Zero-point correction 0.193109 Eh
Thermal correction to Energy 0.206493 Eh
Thermal correction to Enthalpy 0.207437 Eh
Thermal correction to Gibbs Free Energy 0.151001 Eh
Sum of electronic and zero-point Energies -1027.599990 Eh
Sum of electronic and thermal Energies -1027.586607 Eh
Sum of electronic and thermal Enthalpies -1027.585663 Eh
Sum of electronic and thermal Free Energies -1027.642099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1313 3.1342 -0.3017 6.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5418 -95.2793 -89.1884 4.8952 0.2036 0.8886

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