GENERAL INFO

Title: 000154019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 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: -586.295411622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2398 -0.9446 0.3645 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4955 -78.5289 -62.9876 -11.4757 -6.7500 3.2140

JOB |

Energies

Energy Value Units
SCF Done: -586.295421248 Eh
Zero-point correction 0.174672 Eh
Thermal correction to Energy 0.187226 Eh
Thermal correction to Enthalpy 0.188170 Eh
Thermal correction to Gibbs Free Energy 0.134416 Eh
Sum of electronic and zero-point Energies -586.120749 Eh
Sum of electronic and thermal Energies -586.108196 Eh
Sum of electronic and thermal Enthalpies -586.107251 Eh
Sum of electronic and thermal Free Energies -586.161005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2354 0.9561 -0.3619 2.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8344 -78.5859 -63.1924 11.3822 6.6201 3.3132

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