GENERAL INFO

Title: 000295763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3
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: -358.523690721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7673 -0.2793 -0.0090 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6935 -44.9205 -49.7312 -2.2624 -0.1689 0.4595

JOB |

Energies

Energy Value Units
SCF Done: -358.523676293 Eh
Zero-point correction 0.118617 Eh
Thermal correction to Energy 0.126146 Eh
Thermal correction to Enthalpy 0.127090 Eh
Thermal correction to Gibbs Free Energy 0.085211 Eh
Sum of electronic and zero-point Energies -358.405059 Eh
Sum of electronic and thermal Energies -358.397530 Eh
Sum of electronic and thermal Enthalpies -358.396586 Eh
Sum of electronic and thermal Free Energies -358.438466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7410 -0.5246 0.0375 3.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6805 -45.1287 -49.7745 -1.6950 0.0205 -0.0229

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