GENERAL INFO

Title: 000059430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 3
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: -988.885082863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1555 4.6301 1.0885 4.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6255 -124.5490 -127.2658 -0.3313 -3.5103 -1.9988

JOB |

Energies

Energy Value Units
SCF Done: -988.885040303 Eh
Zero-point correction 0.330152 Eh
Thermal correction to Energy 0.352015 Eh
Thermal correction to Enthalpy 0.352960 Eh
Thermal correction to Gibbs Free Energy 0.275387 Eh
Sum of electronic and zero-point Energies -988.554888 Eh
Sum of electronic and thermal Energies -988.533025 Eh
Sum of electronic and thermal Enthalpies -988.532081 Eh
Sum of electronic and thermal Free Energies -988.609653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0669 -4.7732 0.1866 4.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4945 -127.0888 -126.0894 -0.1598 2.9734 -2.0414

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