GENERAL INFO

Title: 000070351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -1024.11492170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2572 1.9738 -0.0014 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5107 -89.9002 -88.8745 -1.6488 0.0040 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1024.11492124 Eh
Zero-point correction 0.123121 Eh
Thermal correction to Energy 0.135616 Eh
Thermal correction to Enthalpy 0.136560 Eh
Thermal correction to Gibbs Free Energy 0.082430 Eh
Sum of electronic and zero-point Energies -1023.991801 Eh
Sum of electronic and thermal Energies -1023.979305 Eh
Sum of electronic and thermal Enthalpies -1023.978361 Eh
Sum of electronic and thermal Free Energies -1024.032491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2125 2.0677 0.0014 4.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1091 -89.9214 -88.8743 3.2988 0.0047 0.0021

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