GENERAL INFO

Title: 000152061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6 O 8
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: -1547.37731502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 9.7358 -0.0026 9.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9285 -186.6437 -183.2005 0.7380 -23.4148 0.2713

JOB |

Energies

Energy Value Units
SCF Done: -1547.37729934 Eh
Zero-point correction 0.327662 Eh
Thermal correction to Energy 0.355314 Eh
Thermal correction to Enthalpy 0.356258 Eh
Thermal correction to Gibbs Free Energy 0.266296 Eh
Sum of electronic and zero-point Energies -1547.049637 Eh
Sum of electronic and thermal Energies -1547.021986 Eh
Sum of electronic and thermal Enthalpies -1547.021042 Eh
Sum of electronic and thermal Free Energies -1547.111003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -9.7371 0.0099 9.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3435 -189.4127 -185.7949 0.0134 26.1457 -0.0227

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