GENERAL INFO

Title: 000148135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6 O 6
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: -1397.23807515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8057 -0.5496 0.9155 10.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2792 -150.1234 -178.9593 -3.6904 54.0679 13.0692

JOB |

Energies

Energy Value Units
SCF Done: -1397.23803267 Eh
Zero-point correction 0.319664 Eh
Thermal correction to Energy 0.346109 Eh
Thermal correction to Enthalpy 0.347053 Eh
Thermal correction to Gibbs Free Energy 0.258199 Eh
Sum of electronic and zero-point Energies -1396.918369 Eh
Sum of electronic and thermal Energies -1396.891924 Eh
Sum of electronic and thermal Enthalpies -1396.890980 Eh
Sum of electronic and thermal Free Energies -1396.979834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7415 -1.5386 -0.3850 10.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4807 -145.6912 -162.7900 -45.1948 32.4580 11.1320

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