GENERAL INFO

Title: 000119218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 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: -301.029772205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5783 3.9591 0.0000 4.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8610 -28.5856 -37.6725 0.6767 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -301.029765356 Eh
Zero-point correction 0.072983 Eh
Thermal correction to Energy 0.078099 Eh
Thermal correction to Enthalpy 0.079043 Eh
Thermal correction to Gibbs Free Energy 0.044759 Eh
Sum of electronic and zero-point Energies -300.956783 Eh
Sum of electronic and thermal Energies -300.951667 Eh
Sum of electronic and thermal Enthalpies -300.950722 Eh
Sum of electronic and thermal Free Energies -300.985006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3687 -3.9840 0.0000 4.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8060 -29.0466 -37.6725 -1.0674 -0.0003 -0.0001

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