GENERAL INFO

Title: 000020678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -302.174556793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3285 -1.7314 0.0082 3.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3548 -32.2920 -37.0718 -1.7760 0.0070 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -302.174555825 Eh
Zero-point correction 0.091890 Eh
Thermal correction to Energy 0.098520 Eh
Thermal correction to Enthalpy 0.099464 Eh
Thermal correction to Gibbs Free Energy 0.061847 Eh
Sum of electronic and zero-point Energies -302.082666 Eh
Sum of electronic and thermal Energies -302.076036 Eh
Sum of electronic and thermal Enthalpies -302.075092 Eh
Sum of electronic and thermal Free Energies -302.112708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 1.8122 -0.0027 3.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4102 -32.6729 -37.0720 -2.2976 0.0083 0.0078

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