GENERAL INFO

Title: 000270704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N7O2
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: -1153.33824953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4661 2.7256 -2.5639 13.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0434 -134.9920 -147.9265 -29.4534 3.1468 12.6392

JOB |

Energies

Energy Value Units
SCF Done: -1153.33820430 Eh
Zero-point correction 0.347635 Eh
Thermal correction to Energy 0.370090 Eh
Thermal correction to Enthalpy 0.371035 Eh
Thermal correction to Gibbs Free Energy 0.295446 Eh
Sum of electronic and zero-point Energies -1152.990569 Eh
Sum of electronic and thermal Energies -1152.968114 Eh
Sum of electronic and thermal Enthalpies -1152.967170 Eh
Sum of electronic and thermal Free Energies -1153.042758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4596 -1.7216 3.3489 13.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2891 -130.8277 -152.5542 28.2391 -10.3298 7.5535

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