GENERAL INFO

Title: 000249251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N4
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: -337.660720218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2516 -1.2490 -0.0612 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1397 -38.0775 -45.7296 1.9360 0.7796 -0.9380

JOB |

Energies

Energy Value Units
SCF Done: -337.660719390 Eh
Zero-point correction 0.121845 Eh
Thermal correction to Energy 0.130229 Eh
Thermal correction to Enthalpy 0.131173 Eh
Thermal correction to Gibbs Free Energy 0.089601 Eh
Sum of electronic and zero-point Energies -337.538875 Eh
Sum of electronic and thermal Energies -337.530490 Eh
Sum of electronic and thermal Enthalpies -337.529546 Eh
Sum of electronic and thermal Free Energies -337.571118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2630 1.2293 0.0320 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2695 -38.2770 -45.6614 -1.7049 -0.7898 -1.1620

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