GENERAL INFO

Title: 000146812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 5
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: -853.166662679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2542 0.2418 0.8689 7.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6219 -123.0521 -113.1432 -3.7023 12.5493 -2.3513

JOB |

Energies

Energy Value Units
SCF Done: -853.166722478 Eh
Zero-point correction 0.275746 Eh
Thermal correction to Energy 0.293131 Eh
Thermal correction to Enthalpy 0.294075 Eh
Thermal correction to Gibbs Free Energy 0.228821 Eh
Sum of electronic and zero-point Energies -852.890977 Eh
Sum of electronic and thermal Energies -852.873592 Eh
Sum of electronic and thermal Enthalpies -852.872648 Eh
Sum of electronic and thermal Free Energies -852.937902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2926 -0.4981 0.0172 7.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9111 -111.3356 -123.5730 -14.2049 0.1495 0.1446

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