GENERAL INFO

Title: 000267532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N7
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: -925.675471577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8596 3.9122 -0.6752 9.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4726 -129.8284 -127.1473 6.9457 5.5670 3.0343

JOB |

Energies

Energy Value Units
SCF Done: -925.675462346 Eh
Zero-point correction 0.298128 Eh
Thermal correction to Energy 0.320450 Eh
Thermal correction to Enthalpy 0.321394 Eh
Thermal correction to Gibbs Free Energy 0.243231 Eh
Sum of electronic and zero-point Energies -925.377334 Eh
Sum of electronic and thermal Energies -925.355012 Eh
Sum of electronic and thermal Enthalpies -925.354068 Eh
Sum of electronic and thermal Free Energies -925.432231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9340 -3.7650 -0.5044 9.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5152 -131.4327 -125.4076 -6.1205 -7.8986 1.4689

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