GENERAL INFO

Title: 000154777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 3
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: -892.752579425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5255 -0.5442 0.0000 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3127 -61.7066 -70.4442 0.7573 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -892.752569646 Eh
Zero-point correction 0.098102 Eh
Thermal correction to Energy 0.106193 Eh
Thermal correction to Enthalpy 0.107137 Eh
Thermal correction to Gibbs Free Energy 0.064433 Eh
Sum of electronic and zero-point Energies -892.654467 Eh
Sum of electronic and thermal Energies -892.646377 Eh
Sum of electronic and thermal Enthalpies -892.645432 Eh
Sum of electronic and thermal Free Energies -892.688137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0590 -1.8350 0.0000 3.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0722 -66.6584 -70.4435 -9.7926 -0.0003 0.0004

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