GENERAL INFO

Title: 000066276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 9
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: -611.659738336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9749 1.0545 0.0011 1.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1839 -72.8426 -67.5096 0.1855 -0.0871 -0.2868

JOB |

Energies

Energy Value Units
SCF Done: -611.659754473 Eh
Zero-point correction 0.162812 Eh
Thermal correction to Energy 0.175549 Eh
Thermal correction to Enthalpy 0.176493 Eh
Thermal correction to Gibbs Free Energy 0.124107 Eh
Sum of electronic and zero-point Energies -611.496943 Eh
Sum of electronic and thermal Energies -611.484206 Eh
Sum of electronic and thermal Enthalpies -611.483261 Eh
Sum of electronic and thermal Free Energies -611.535647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0042 1.0268 0.0140 1.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1064 -72.7521 -67.4847 -0.2355 -0.0617 0.0610

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