GENERAL INFO

Title: 000176243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -360.864092616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5578 -2.8056 0.1381 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7795 -47.3856 -49.1414 3.2406 4.5710 0.3035

JOB |

Energies

Energy Value Units
SCF Done: -360.864092735 Eh
Zero-point correction 0.163708 Eh
Thermal correction to Energy 0.172776 Eh
Thermal correction to Enthalpy 0.173720 Eh
Thermal correction to Gibbs Free Energy 0.128123 Eh
Sum of electronic and zero-point Energies -360.700385 Eh
Sum of electronic and thermal Energies -360.691317 Eh
Sum of electronic and thermal Enthalpies -360.690372 Eh
Sum of electronic and thermal Free Energies -360.735970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5229 -2.8504 -0.1143 4.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3452 -47.8856 -49.2974 -3.9494 4.5392 -0.2086

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