GENERAL INFO

Title: 000008861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8443
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: -358.536079298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1308 -0.0118 0.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8920 -41.7608 -52.9006 -0.0003 0.0028 0.2268

JOB |

Energies

Energy Value Units
SCF Done: -358.536079135 Eh
Zero-point correction 0.119761 Eh
Thermal correction to Energy 0.127087 Eh
Thermal correction to Enthalpy 0.128032 Eh
Thermal correction to Gibbs Free Energy 0.088877 Eh
Sum of electronic and zero-point Energies -358.416318 Eh
Sum of electronic and thermal Energies -358.408992 Eh
Sum of electronic and thermal Enthalpies -358.408048 Eh
Sum of electronic and thermal Free Energies -358.447203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1305 0.0145 0.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8920 -41.7653 -52.9035 0.0000 -0.0008 -0.0217

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