GENERAL INFO

Title: 000002280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 8 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1168.73786864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -0.2538 -0.0097 0.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
387.8251 -112.5453 -142.4363 0.3346 -0.6253 0.0333

JOB |

Energies

Energy Value Units
SCF Done: -1168.73786866 Eh
Zero-point correction 0.327465 Eh
Thermal correction to Energy 0.348890 Eh
Thermal correction to Enthalpy 0.349834 Eh
Thermal correction to Gibbs Free Energy 0.275619 Eh
Sum of electronic and zero-point Energies -1168.410404 Eh
Sum of electronic and thermal Energies -1168.388979 Eh
Sum of electronic and thermal Enthalpies -1168.388035 Eh
Sum of electronic and thermal Free Energies -1168.462250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.8193 0.0099 0.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
387.8220 -112.4823 -142.4331 -0.0012 1.4540 0.0087

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