GENERAL INFO

Title: 000138828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -854.709164488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1150 0.4973 0.0000 0.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4644 -59.7800 -66.2353 11.1709 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -854.709172674 Eh
Zero-point correction 0.093290 Eh
Thermal correction to Energy 0.100527 Eh
Thermal correction to Enthalpy 0.101471 Eh
Thermal correction to Gibbs Free Energy 0.060859 Eh
Sum of electronic and zero-point Energies -854.615882 Eh
Sum of electronic and thermal Energies -854.608645 Eh
Sum of electronic and thermal Enthalpies -854.607701 Eh
Sum of electronic and thermal Free Energies -854.648313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 0.5029 0.0000 0.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7644 -58.4939 -66.2353 -10.5157 0.0003 -0.0005

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