GENERAL INFO

Title: 000234628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5
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: -813.917483932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1566 1.0651 1.9981 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9324 -106.5467 -109.1316 -4.5334 6.0774 -5.2933

JOB |

Energies

Energy Value Units
SCF Done: -813.917524721 Eh
Zero-point correction 0.249024 Eh
Thermal correction to Energy 0.264283 Eh
Thermal correction to Enthalpy 0.265227 Eh
Thermal correction to Gibbs Free Energy 0.204044 Eh
Sum of electronic and zero-point Energies -813.668500 Eh
Sum of electronic and thermal Energies -813.653242 Eh
Sum of electronic and thermal Enthalpies -813.652297 Eh
Sum of electronic and thermal Free Energies -813.713481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2416 -1.6293 1.4496 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8340 -110.2561 -104.8802 -1.9052 -7.3788 4.5468

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