GENERAL INFO

Title: 000290653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N4O
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: -1600.41072129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2290 -1.0410 0.1145 9.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5761 -111.5419 -115.3165 -9.3439 1.0115 -0.4705

JOB |

Energies

Energy Value Units
SCF Done: -1600.41071826 Eh
Zero-point correction 0.195092 Eh
Thermal correction to Energy 0.211286 Eh
Thermal correction to Enthalpy 0.212231 Eh
Thermal correction to Gibbs Free Energy 0.150027 Eh
Sum of electronic and zero-point Energies -1600.215626 Eh
Sum of electronic and thermal Energies -1600.199432 Eh
Sum of electronic and thermal Enthalpies -1600.198488 Eh
Sum of electronic and thermal Free Energies -1600.260691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2462 -0.8858 0.0063 9.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0881 -111.7324 -115.3750 10.0003 -0.0363 0.0064

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