GENERAL INFO

Title: 000161280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101740
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: -320.426708889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3954 -2.0388 -0.0024 5.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9795 -33.0432 -45.8535 0.7480 -0.0216 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -320.426712985 Eh
Zero-point correction 0.112525 Eh
Thermal correction to Energy 0.118238 Eh
Thermal correction to Enthalpy 0.119182 Eh
Thermal correction to Gibbs Free Energy 0.083198 Eh
Sum of electronic and zero-point Energies -320.314188 Eh
Sum of electronic and thermal Energies -320.308475 Eh
Sum of electronic and thermal Enthalpies -320.307531 Eh
Sum of electronic and thermal Free Energies -320.343515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3747 -2.0927 0.0024 5.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8103 -33.2009 -45.8535 -0.3084 -0.0219 0.0066

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