GENERAL INFO

Title: 000240042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9N3O
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: -358.702386962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5783 -0.9814 -0.1667 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4911 -38.4115 -45.1301 -1.0000 -1.3248 -0.7101

JOB |

Energies

Energy Value Units
SCF Done: -358.702378176 Eh
Zero-point correction 0.132958 Eh
Thermal correction to Energy 0.141774 Eh
Thermal correction to Enthalpy 0.142718 Eh
Thermal correction to Gibbs Free Energy 0.099589 Eh
Sum of electronic and zero-point Energies -358.569421 Eh
Sum of electronic and thermal Energies -358.560604 Eh
Sum of electronic and thermal Enthalpies -358.559660 Eh
Sum of electronic and thermal Free Energies -358.602789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5716 0.9964 0.1381 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4850 -38.5465 -45.0606 1.0438 1.3616 -0.9351

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