GENERAL INFO

Title: 000278588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N7O2
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: -1152.18784345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7313 4.1258 -1.2135 6.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1911 -136.9102 -126.8384 7.4103 -0.7020 9.8827

JOB |

Energies

Energy Value Units
SCF Done: -1152.18788311 Eh
Zero-point correction 0.324148 Eh
Thermal correction to Energy 0.346715 Eh
Thermal correction to Enthalpy 0.347659 Eh
Thermal correction to Gibbs Free Energy 0.268802 Eh
Sum of electronic and zero-point Energies -1151.863735 Eh
Sum of electronic and thermal Energies -1151.841168 Eh
Sum of electronic and thermal Enthalpies -1151.840224 Eh
Sum of electronic and thermal Free Energies -1151.919082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8714 -1.9645 3.6454 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0218 -121.5368 -143.4642 -4.7647 6.3756 4.6356

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