GENERAL INFO

Title: 000019905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 2 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: -1483.44830634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0159 -2.7155 0.6917 5.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2840 -104.6674 -109.7685 -2.7404 2.6537 -4.4325

JOB |

Energies

Energy Value Units
SCF Done: -1483.44832513 Eh
Zero-point correction 0.111258 Eh
Thermal correction to Energy 0.125387 Eh
Thermal correction to Enthalpy 0.126332 Eh
Thermal correction to Gibbs Free Energy 0.067090 Eh
Sum of electronic and zero-point Energies -1483.337068 Eh
Sum of electronic and thermal Energies -1483.322938 Eh
Sum of electronic and thermal Enthalpies -1483.321994 Eh
Sum of electronic and thermal Free Energies -1483.381235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0218 2.7906 -0.0413 5.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0220 -102.3231 -112.3915 -4.8397 0.1704 -0.2099

Report data Creative Commons License
This HTML file Creative Commons License