GENERAL INFO

Title: 000096804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 7
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: -1077.06674057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4950 5.8491 -1.5034 8.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1694 -123.2142 -111.7515 -14.6005 7.0285 7.6308

JOB |

Energies

Energy Value Units
SCF Done: -1077.06670879 Eh
Zero-point correction 0.218762 Eh
Thermal correction to Energy 0.237643 Eh
Thermal correction to Enthalpy 0.238587 Eh
Thermal correction to Gibbs Free Energy 0.169317 Eh
Sum of electronic and zero-point Energies -1076.847947 Eh
Sum of electronic and thermal Energies -1076.829066 Eh
Sum of electronic and thermal Enthalpies -1076.828122 Eh
Sum of electronic and thermal Free Energies -1076.897391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3686 -6.0065 1.4203 8.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8811 -123.3763 -110.8664 13.8136 -5.4353 6.7292

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