GENERAL INFO

Title: 000281163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176079
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: -1152.17126960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6896 0.6492 0.7027 1.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1169 -116.5913 -143.9372 10.8161 -12.1596 2.3508

JOB |

Energies

Energy Value Units
SCF Done: -1152.17130445 Eh
Zero-point correction 0.323766 Eh
Thermal correction to Energy 0.346491 Eh
Thermal correction to Enthalpy 0.347435 Eh
Thermal correction to Gibbs Free Energy 0.269611 Eh
Sum of electronic and zero-point Energies -1151.847539 Eh
Sum of electronic and thermal Energies -1151.824813 Eh
Sum of electronic and thermal Enthalpies -1151.823869 Eh
Sum of electronic and thermal Free Energies -1151.901693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 -0.7176 -0.7217 1.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4078 -115.7966 -144.3033 -8.6029 12.5886 1.9249

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