GENERAL INFO

Title: 000137306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5 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: -1156.07699931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3152 -2.2887 0.3351 8.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1549 -135.5317 -142.7954 -26.8548 -11.5417 -1.4015

JOB |

Energies

Energy Value Units
SCF Done: -1156.07699974 Eh
Zero-point correction 0.334375 Eh
Thermal correction to Energy 0.358160 Eh
Thermal correction to Enthalpy 0.359104 Eh
Thermal correction to Gibbs Free Energy 0.277195 Eh
Sum of electronic and zero-point Energies -1155.742625 Eh
Sum of electronic and thermal Energies -1155.718840 Eh
Sum of electronic and thermal Enthalpies -1155.717896 Eh
Sum of electronic and thermal Free Energies -1155.799805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2797 -2.2314 0.9755 8.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4133 -135.8761 -141.8430 14.9154 -24.6683 -3.2876

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