GENERAL INFO

Title: 000229446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N5O3
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: -889.610727365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8188 -5.7921 1.3253 6.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3462 -116.2236 -120.0536 17.1374 -4.8415 8.9849

JOB |

Energies

Energy Value Units
SCF Done: -889.610694580 Eh
Zero-point correction 0.280415 Eh
Thermal correction to Energy 0.300117 Eh
Thermal correction to Enthalpy 0.301061 Eh
Thermal correction to Gibbs Free Energy 0.229831 Eh
Sum of electronic and zero-point Energies -889.330279 Eh
Sum of electronic and thermal Energies -889.310578 Eh
Sum of electronic and thermal Enthalpies -889.309633 Eh
Sum of electronic and thermal Free Energies -889.380864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3819 -3.4068 5.0960 6.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7010 -111.2310 -121.1591 7.6175 -22.4948 0.4505

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