GENERAL INFO

Title: 000093146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -320.446216904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3467 -1.2933 0.0001 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2838 -37.6496 -45.6655 -6.2530 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -320.446226238 Eh
Zero-point correction 0.112685 Eh
Thermal correction to Energy 0.120193 Eh
Thermal correction to Enthalpy 0.121137 Eh
Thermal correction to Gibbs Free Energy 0.081033 Eh
Sum of electronic and zero-point Energies -320.333541 Eh
Sum of electronic and thermal Energies -320.326033 Eh
Sum of electronic and thermal Enthalpies -320.325089 Eh
Sum of electronic and thermal Free Energies -320.365193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3107 -1.3300 -0.0001 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9895 -38.0937 -45.6655 6.1151 -0.0001 -0.0001

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