GENERAL INFO

Title: 000041499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 4 O 1
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: -874.217193162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5879 -0.0297 -0.4795 2.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0591 -123.2186 -119.4974 -0.0855 -0.3269 -4.8693

JOB |

Energies

Energy Value Units
SCF Done: -874.217196919 Eh
Zero-point correction 0.284634 Eh
Thermal correction to Energy 0.302488 Eh
Thermal correction to Enthalpy 0.303432 Eh
Thermal correction to Gibbs Free Energy 0.237902 Eh
Sum of electronic and zero-point Energies -873.932563 Eh
Sum of electronic and thermal Energies -873.914709 Eh
Sum of electronic and thermal Enthalpies -873.913765 Eh
Sum of electronic and thermal Free Energies -873.979295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5901 -0.0262 0.4654 2.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5663 -122.5478 -120.1150 0.7028 0.6674 -5.0720

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