GENERAL INFO

Title: 000289190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3O5
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: -775.854531490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9228 -2.9400 1.0847 3.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1684 -87.7188 -79.9834 -12.8809 -5.6605 -5.2675

JOB |

Energies

Energy Value Units
SCF Done: -775.854527374 Eh
Zero-point correction 0.213105 Eh
Thermal correction to Energy 0.228187 Eh
Thermal correction to Enthalpy 0.229131 Eh
Thermal correction to Gibbs Free Energy 0.170991 Eh
Sum of electronic and zero-point Energies -775.641423 Eh
Sum of electronic and thermal Energies -775.626341 Eh
Sum of electronic and thermal Enthalpies -775.625396 Eh
Sum of electronic and thermal Free Energies -775.683536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8352 -3.1574 -0.0513 3.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0033 -82.8844 -82.8694 -11.3009 -11.2479 -4.9231

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