GENERAL INFO

Title: 000223446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N5
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: -470.223372007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3153 -4.8025 1.0485 8.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4438 -56.5375 -60.9471 -7.8434 0.8068 0.3408

JOB |

Energies

Energy Value Units
SCF Done: -470.223357586 Eh
Zero-point correction 0.172089 Eh
Thermal correction to Energy 0.183046 Eh
Thermal correction to Enthalpy 0.183991 Eh
Thermal correction to Gibbs Free Energy 0.134448 Eh
Sum of electronic and zero-point Energies -470.051269 Eh
Sum of electronic and thermal Energies -470.040311 Eh
Sum of electronic and thermal Enthalpies -470.039367 Eh
Sum of electronic and thermal Free Energies -470.088909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2809 4.5070 2.0698 8.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4215 -56.9925 -61.2099 -8.5781 -3.1934 0.0415

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