GENERAL INFO

Title: 000219783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N5
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: -1655.42206241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 -1.7428 -0.1177 1.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4716 -128.1646 -126.7100 9.9775 0.4531 -0.1746

JOB |

Energies

Energy Value Units
SCF Done: -1655.42204666 Eh
Zero-point correction 0.196714 Eh
Thermal correction to Energy 0.212879 Eh
Thermal correction to Enthalpy 0.213823 Eh
Thermal correction to Gibbs Free Energy 0.151269 Eh
Sum of electronic and zero-point Energies -1655.225332 Eh
Sum of electronic and thermal Energies -1655.209168 Eh
Sum of electronic and thermal Enthalpies -1655.208224 Eh
Sum of electronic and thermal Free Energies -1655.270777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6624 1.7145 -0.0026 1.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0900 -127.2391 -126.6957 10.3246 0.0086 -0.0128

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