GENERAL INFO

Title: 000225230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O3
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: -988.962801761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0771 0.1169 0.1638 6.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2132 -127.8778 -122.4690 -2.5350 -0.1829 0.2420

JOB |

Energies

Energy Value Units
SCF Done: -988.962786385 Eh
Zero-point correction 0.335866 Eh
Thermal correction to Energy 0.356365 Eh
Thermal correction to Enthalpy 0.357309 Eh
Thermal correction to Gibbs Free Energy 0.286172 Eh
Sum of electronic and zero-point Energies -988.626920 Eh
Sum of electronic and thermal Energies -988.606422 Eh
Sum of electronic and thermal Enthalpies -988.605478 Eh
Sum of electronic and thermal Free Energies -988.676614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0788 0.0962 -0.0933 6.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0491 -127.8224 -122.4962 2.4545 -0.0012 -0.4967

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