GENERAL INFO

Title: 000057245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36021
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: -358.468793580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0928 4.4145 -0.1133 6.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7062 -43.7163 -46.7504 -7.0531 0.7848 0.0822

JOB |

Energies

Energy Value Units
SCF Done: -358.468795833 Eh
Zero-point correction 0.118399 Eh
Thermal correction to Energy 0.125960 Eh
Thermal correction to Enthalpy 0.126905 Eh
Thermal correction to Gibbs Free Energy 0.086086 Eh
Sum of electronic and zero-point Energies -358.350397 Eh
Sum of electronic and thermal Energies -358.342836 Eh
Sum of electronic and thermal Enthalpies -358.341891 Eh
Sum of electronic and thermal Free Energies -358.382710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9427 4.5812 0.1488 6.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3544 -44.5614 -46.7213 -8.1843 0.1659 -0.2029

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