GENERAL INFO

Title: 000252133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N6
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: -1671.49208879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0243 1.6303 0.4433 4.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9690 -118.2639 -127.9622 17.4012 1.6163 1.8398

JOB |

Energies

Energy Value Units
SCF Done: -1671.49210511 Eh
Zero-point correction 0.184552 Eh
Thermal correction to Energy 0.201690 Eh
Thermal correction to Enthalpy 0.202634 Eh
Thermal correction to Gibbs Free Energy 0.138270 Eh
Sum of electronic and zero-point Energies -1671.307553 Eh
Sum of electronic and thermal Energies -1671.290415 Eh
Sum of electronic and thermal Enthalpies -1671.289471 Eh
Sum of electronic and thermal Free Energies -1671.353835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8941 1.9700 -0.0227 4.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9586 -116.0794 -128.1723 -17.6675 -0.0521 0.0390

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