GENERAL INFO

Title: 000250043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN5O
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: -1311.58555582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3503 0.2643 -0.0283 11.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3802 -113.1316 -129.0206 -5.0635 -0.6516 1.0246

JOB |

Energies

Energy Value Units
SCF Done: -1311.58555206 Eh
Zero-point correction 0.258282 Eh
Thermal correction to Energy 0.277348 Eh
Thermal correction to Enthalpy 0.278292 Eh
Thermal correction to Gibbs Free Energy 0.208822 Eh
Sum of electronic and zero-point Energies -1311.327271 Eh
Sum of electronic and thermal Energies -1311.308204 Eh
Sum of electronic and thermal Enthalpies -1311.307260 Eh
Sum of electronic and thermal Free Energies -1311.376730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3515 -0.2208 -0.0030 11.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4739 -112.7124 -129.0884 3.1541 -0.2106 0.1287

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