GENERAL INFO

Title: 000078645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52931
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: -358.479524228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3306 1.0708 0.0928 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5451 -47.0055 -48.9401 -1.6826 0.8479 -0.0579

JOB |

Energies

Energy Value Units
SCF Done: -358.479522697 Eh
Zero-point correction 0.119712 Eh
Thermal correction to Energy 0.126878 Eh
Thermal correction to Enthalpy 0.127822 Eh
Thermal correction to Gibbs Free Energy 0.088444 Eh
Sum of electronic and zero-point Energies -358.359811 Eh
Sum of electronic and thermal Energies -358.352645 Eh
Sum of electronic and thermal Enthalpies -358.351701 Eh
Sum of electronic and thermal Free Energies -358.391078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3095 1.1194 0.0233 2.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0298 -47.0789 -48.9789 -1.4887 0.0384 -0.0143

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