GENERAL INFO

Title: 000244096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O2
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: -927.468457729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5676 -0.2499 -0.0347 4.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7592 -94.8204 -123.0891 23.0452 -0.7031 -0.2666

JOB |

Energies

Energy Value Units
SCF Done: -927.468455802 Eh
Zero-point correction 0.273864 Eh
Thermal correction to Energy 0.292866 Eh
Thermal correction to Enthalpy 0.293811 Eh
Thermal correction to Gibbs Free Energy 0.224963 Eh
Sum of electronic and zero-point Energies -927.194592 Eh
Sum of electronic and thermal Energies -927.175589 Eh
Sum of electronic and thermal Enthalpies -927.174645 Eh
Sum of electronic and thermal Free Energies -927.243493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5559 0.4098 0.0133 4.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5554 -96.4979 -123.0982 -23.3182 0.0451 -0.0226

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