GENERAL INFO

Title: 000133919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 4
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: -1064.05902539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 -4.7705 3.7659 6.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8928 -148.5786 -127.6153 8.8201 0.3153 -4.1473

JOB |

Energies

Energy Value Units
SCF Done: -1064.05905645 Eh
Zero-point correction 0.335121 Eh
Thermal correction to Energy 0.358839 Eh
Thermal correction to Enthalpy 0.359783 Eh
Thermal correction to Gibbs Free Energy 0.278653 Eh
Sum of electronic and zero-point Energies -1063.723936 Eh
Sum of electronic and thermal Energies -1063.700217 Eh
Sum of electronic and thermal Enthalpies -1063.699273 Eh
Sum of electronic and thermal Free Energies -1063.780403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5323 5.2546 -3.7682 6.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0119 -139.0229 -128.9723 -20.8947 -2.4508 -2.0182

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