GENERAL INFO

Title: 000249521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9N5
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: -392.932951762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3345 -2.3290 0.4534 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6956 -45.7289 -49.4691 -2.8615 -0.0746 -1.7677

JOB |

Energies

Energy Value Units
SCF Done: -392.932951645 Eh
Zero-point correction 0.138876 Eh
Thermal correction to Energy 0.148563 Eh
Thermal correction to Enthalpy 0.149507 Eh
Thermal correction to Gibbs Free Energy 0.104368 Eh
Sum of electronic and zero-point Energies -392.794076 Eh
Sum of electronic and thermal Energies -392.784389 Eh
Sum of electronic and thermal Enthalpies -392.783445 Eh
Sum of electronic and thermal Free Energies -392.828584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2957 2.3305 0.6150 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6779 -46.2374 -49.2728 -2.6934 -0.0659 1.8680

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