GENERAL INFO

Title: 000252988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN5O
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: -1463.80822015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6414 3.1293 -0.2368 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0987 -139.5426 -149.8650 5.0999 -2.1480 3.3292

JOB |

Energies

Energy Value Units
SCF Done: -1463.80821849 Eh
Zero-point correction 0.280822 Eh
Thermal correction to Energy 0.301538 Eh
Thermal correction to Enthalpy 0.302482 Eh
Thermal correction to Gibbs Free Energy 0.228563 Eh
Sum of electronic and zero-point Energies -1463.527396 Eh
Sum of electronic and thermal Energies -1463.506680 Eh
Sum of electronic and thermal Enthalpies -1463.505736 Eh
Sum of electronic and thermal Free Energies -1463.579655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6556 -3.1100 0.2104 5.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1202 -138.2073 -149.8286 -4.1618 2.2963 3.4220

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