GENERAL INFO

Title: 000127734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -984.543483549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8795 -6.0434 -3.6626 7.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5026 -108.8709 -109.2632 0.3238 7.3488 8.5173

JOB |

Energies

Energy Value Units
SCF Done: -984.543491031 Eh
Zero-point correction 0.274475 Eh
Thermal correction to Energy 0.293140 Eh
Thermal correction to Enthalpy 0.294084 Eh
Thermal correction to Gibbs Free Energy 0.226709 Eh
Sum of electronic and zero-point Energies -984.269016 Eh
Sum of electronic and thermal Energies -984.250351 Eh
Sum of electronic and thermal Enthalpies -984.249407 Eh
Sum of electronic and thermal Free Energies -984.316782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2490 5.9604 3.5899 7.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9240 -109.9388 -109.3834 0.2022 -6.9736 7.8634

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