GENERAL INFO

Title: 000147820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 6 O 10
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: -1616.84182983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0059 4.7208 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4944 -148.8025 -176.2304 16.8145 -0.0098 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1616.84189021 Eh
Zero-point correction 0.234131 Eh
Thermal correction to Energy 0.260750 Eh
Thermal correction to Enthalpy 0.261694 Eh
Thermal correction to Gibbs Free Energy 0.174403 Eh
Sum of electronic and zero-point Energies -1616.607759 Eh
Sum of electronic and thermal Energies -1616.581140 Eh
Sum of electronic and thermal Enthalpies -1616.580196 Eh
Sum of electronic and thermal Free Energies -1616.667487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -0.0047 -4.7209 4.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8349 -150.4600 -175.2225 -20.0125 0.0141 0.0145

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