GENERAL INFO

Title: 000048871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -738.975056894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0155 0.2322 -0.7852 5.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8440 -116.8211 -103.9379 -7.7481 -1.7125 -1.0604

JOB |

Energies

Energy Value Units
SCF Done: -738.975011142 Eh
Zero-point correction 0.255828 Eh
Thermal correction to Energy 0.272618 Eh
Thermal correction to Enthalpy 0.273562 Eh
Thermal correction to Gibbs Free Energy 0.209042 Eh
Sum of electronic and zero-point Energies -738.719183 Eh
Sum of electronic and thermal Energies -738.702393 Eh
Sum of electronic and thermal Enthalpies -738.701449 Eh
Sum of electronic and thermal Free Energies -738.765969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0065 0.5272 0.6936 5.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5671 -117.1763 -104.3888 6.9390 -1.8512 2.3784

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