GENERAL INFO

Title: 000097138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 2
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: -912.623603384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8810 -0.3979 0.1102 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5802 -120.8701 -117.9947 1.7426 1.5403 -2.5464

JOB |

Energies

Energy Value Units
SCF Done: -912.623641161 Eh
Zero-point correction 0.311393 Eh
Thermal correction to Energy 0.328882 Eh
Thermal correction to Enthalpy 0.329826 Eh
Thermal correction to Gibbs Free Energy 0.265427 Eh
Sum of electronic and zero-point Energies -912.312248 Eh
Sum of electronic and thermal Energies -912.294759 Eh
Sum of electronic and thermal Enthalpies -912.293815 Eh
Sum of electronic and thermal Free Energies -912.358215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8845 -0.2479 -0.2541 4.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8563 -122.3825 -116.5235 -2.3103 0.5668 0.3486

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