GENERAL INFO

Title: 000208954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 O 2
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: -927.356420905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7869 6.2483 -0.3434 6.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2610 -114.5803 -116.8873 -15.7248 0.3520 -0.0795

JOB |

Energies

Energy Value Units
SCF Done: -927.356437689 Eh
Zero-point correction 0.269256 Eh
Thermal correction to Energy 0.288488 Eh
Thermal correction to Enthalpy 0.289433 Eh
Thermal correction to Gibbs Free Energy 0.220561 Eh
Sum of electronic and zero-point Energies -927.087182 Eh
Sum of electronic and thermal Energies -927.067949 Eh
Sum of electronic and thermal Enthalpies -927.067005 Eh
Sum of electronic and thermal Free Energies -927.135877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6597 6.2992 -0.4167 6.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0914 -115.4435 -116.8816 -15.8314 0.3615 -0.0651

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