GENERAL INFO

Title: 000275298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5
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: -469.116768241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1960 -0.6877 0.3498 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2650 -53.8970 -61.8946 -0.7465 -1.8910 -0.1465

JOB |

Energies

Energy Value Units
SCF Done: -469.116796741 Eh
Zero-point correction 0.151874 Eh
Thermal correction to Energy 0.162225 Eh
Thermal correction to Enthalpy 0.163169 Eh
Thermal correction to Gibbs Free Energy 0.117020 Eh
Sum of electronic and zero-point Energies -468.964923 Eh
Sum of electronic and thermal Energies -468.954571 Eh
Sum of electronic and thermal Enthalpies -468.953627 Eh
Sum of electronic and thermal Free Energies -468.999777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1642 -0.8185 0.2518 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5331 -53.9365 -61.9781 -0.1127 -1.3762 0.1883

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