GENERAL INFO

Title: 000015823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4
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: -1064.67446963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0186 -3.1530 1.4640 3.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0423 -79.5070 -97.9559 -10.8501 6.2313 5.2735

JOB |

Energies

Energy Value Units
SCF Done: -1064.67451935 Eh
Zero-point correction 0.178434 Eh
Thermal correction to Energy 0.191161 Eh
Thermal correction to Enthalpy 0.192106 Eh
Thermal correction to Gibbs Free Energy 0.137327 Eh
Sum of electronic and zero-point Energies -1064.496085 Eh
Sum of electronic and thermal Energies -1064.483358 Eh
Sum of electronic and thermal Enthalpies -1064.482414 Eh
Sum of electronic and thermal Free Energies -1064.537193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 3.1266 1.0655 3.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3252 -77.0754 -95.9799 -9.3682 -5.7813 -5.5110

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