GENERAL INFO

Title: 000250243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2N5
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: -1771.93239813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2957 1.3303 3.9998 4.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4552 -148.4438 -135.5608 0.5027 2.8254 4.3477

JOB |

Energies

Energy Value Units
SCF Done: -1771.93242517 Eh
Zero-point correction 0.255807 Eh
Thermal correction to Energy 0.276077 Eh
Thermal correction to Enthalpy 0.277021 Eh
Thermal correction to Gibbs Free Energy 0.203124 Eh
Sum of electronic and zero-point Energies -1771.676618 Eh
Sum of electronic and thermal Energies -1771.656348 Eh
Sum of electronic and thermal Enthalpies -1771.655404 Eh
Sum of electronic and thermal Free Energies -1771.729301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6481 -4.0029 0.0009 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4472 -128.9390 -149.7724 2.1413 -0.2783 0.0268

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