GENERAL INFO

Title: 000195303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1396.00113681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 -0.0772 0.8827 0.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6162 -150.7010 -159.6433 0.6190 -0.2515 6.0375

JOB |

Energies

Energy Value Units
SCF Done: -1396.00114794 Eh
Zero-point correction 0.298203 Eh
Thermal correction to Energy 0.321610 Eh
Thermal correction to Enthalpy 0.322554 Eh
Thermal correction to Gibbs Free Energy 0.243800 Eh
Sum of electronic and zero-point Energies -1395.702945 Eh
Sum of electronic and thermal Energies -1395.679538 Eh
Sum of electronic and thermal Enthalpies -1395.678594 Eh
Sum of electronic and thermal Free Energies -1395.757348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4453 0.0415 0.8816 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5802 -150.1187 -160.3571 -1.9057 1.1031 -5.4647

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