GENERAL INFO

Title: 000104614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 N 5
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: -426.146938509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.4298 -0.0002 5.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1931 -47.5600 -49.1061 0.0002 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -426.146938509 Eh
Zero-point correction 0.054316 Eh
Thermal correction to Energy 0.061326 Eh
Thermal correction to Enthalpy 0.062270 Eh
Thermal correction to Gibbs Free Energy 0.022283 Eh
Sum of electronic and zero-point Energies -426.092623 Eh
Sum of electronic and thermal Energies -426.085612 Eh
Sum of electronic and thermal Enthalpies -426.084668 Eh
Sum of electronic and thermal Free Energies -426.124656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4298 -0.0010 0.0002 5.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3146 -65.1931 -49.1061 0.0031 -0.0002 0.0000

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