GENERAL INFO

Title: 000078014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3
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: -358.517734155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.5369 -0.0041 4.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0502 -46.1860 -52.8049 -0.0001 -0.0257 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -358.517734154 Eh
Zero-point correction 0.119317 Eh
Thermal correction to Energy 0.126831 Eh
Thermal correction to Enthalpy 0.127775 Eh
Thermal correction to Gibbs Free Energy 0.088302 Eh
Sum of electronic and zero-point Energies -358.398417 Eh
Sum of electronic and thermal Energies -358.390903 Eh
Sum of electronic and thermal Enthalpies -358.389959 Eh
Sum of electronic and thermal Free Energies -358.429432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.5369 0.0041 4.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0502 -46.8583 -52.8049 0.0002 -0.0258 -0.0057

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