GENERAL INFO

Title: 000235478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN5O2
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: -1462.91573423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1719 1.1868 0.6772 7.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5539 -135.2728 -144.2422 4.0975 -0.4347 0.9745

JOB |

Energies

Energy Value Units
SCF Done: -1462.91572917 Eh
Zero-point correction 0.275870 Eh
Thermal correction to Energy 0.296478 Eh
Thermal correction to Enthalpy 0.297422 Eh
Thermal correction to Gibbs Free Energy 0.221546 Eh
Sum of electronic and zero-point Energies -1462.639859 Eh
Sum of electronic and thermal Energies -1462.619251 Eh
Sum of electronic and thermal Enthalpies -1462.618307 Eh
Sum of electronic and thermal Free Energies -1462.694183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1510 -0.9370 -1.1385 7.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1479 -137.4982 -141.9327 -3.0248 -0.6229 4.0607

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