GENERAL INFO

Title: 000255239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N6O4
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: -824.813737715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4442 -1.5840 -1.1701 2.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8426 -90.6843 -89.2453 -10.2267 -6.6574 -12.3094

JOB |

Energies

Energy Value Units
SCF Done: -824.813742122 Eh
Zero-point correction 0.178750 Eh
Thermal correction to Energy 0.195496 Eh
Thermal correction to Enthalpy 0.196440 Eh
Thermal correction to Gibbs Free Energy 0.132979 Eh
Sum of electronic and zero-point Energies -824.634992 Eh
Sum of electronic and thermal Energies -824.618246 Eh
Sum of electronic and thermal Enthalpies -824.617302 Eh
Sum of electronic and thermal Free Energies -824.680763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6616 -1.7564 0.7432 2.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2828 -97.7906 -84.4665 9.9250 -3.6185 11.8153

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