GENERAL INFO

Title: 000030127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 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: -1944.15363815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3571 3.8345 0.4090 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9882 -110.9272 -113.9346 -7.6594 -0.5352 0.4267

JOB |

Energies

Energy Value Units
SCF Done: -1944.15358027 Eh
Zero-point correction 0.130304 Eh
Thermal correction to Energy 0.143985 Eh
Thermal correction to Enthalpy 0.144929 Eh
Thermal correction to Gibbs Free Energy 0.087395 Eh
Sum of electronic and zero-point Energies -1944.023276 Eh
Sum of electronic and thermal Energies -1944.009595 Eh
Sum of electronic and thermal Enthalpies -1944.008651 Eh
Sum of electronic and thermal Free Energies -1944.066185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9187 -4.1980 -0.0124 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3198 -106.7193 -113.9814 -8.4108 -0.0092 0.0611

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