GENERAL INFO

Title: 000000559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 1
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: -436.034568309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5710 -0.6411 2.4502 6.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3068 -46.3131 -57.8001 1.4709 7.7515 0.6591

JOB |

Energies

Energy Value Units
SCF Done: -436.034561146 Eh
Zero-point correction 0.165715 Eh
Thermal correction to Energy 0.176555 Eh
Thermal correction to Enthalpy 0.177499 Eh
Thermal correction to Gibbs Free Energy 0.128323 Eh
Sum of electronic and zero-point Energies -435.868846 Eh
Sum of electronic and thermal Energies -435.858006 Eh
Sum of electronic and thermal Enthalpies -435.857062 Eh
Sum of electronic and thermal Free Energies -435.906238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6261 -0.6059 2.3306 6.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3994 -46.4861 -57.4995 1.1899 8.1713 1.0701

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