GENERAL INFO

Title: 000153257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 5
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: -1021.30033003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6785 0.4866 -2.4628 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3564 -116.5102 -118.0649 -3.5593 7.0471 1.3900

JOB |

Energies

Energy Value Units
SCF Done: -1021.30031420 Eh
Zero-point correction 0.257465 Eh
Thermal correction to Energy 0.275508 Eh
Thermal correction to Enthalpy 0.276452 Eh
Thermal correction to Gibbs Free Energy 0.210503 Eh
Sum of electronic and zero-point Energies -1021.042849 Eh
Sum of electronic and thermal Energies -1021.024807 Eh
Sum of electronic and thermal Enthalpies -1021.023862 Eh
Sum of electronic and thermal Free Energies -1021.089811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7054 -0.9922 -2.2739 3.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3876 -117.9012 -116.7026 -6.5953 -5.5695 -1.7391

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