GENERAL INFO

Title: 000114957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 2
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: -377.314618990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8382 -1.7398 -0.3801 4.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9127 -39.0633 -39.2035 -4.7427 -2.1841 -0.4651

JOB |

Energies

Energy Value Units
SCF Done: -377.314624513 Eh
Zero-point correction 0.098759 Eh
Thermal correction to Energy 0.105367 Eh
Thermal correction to Enthalpy 0.106311 Eh
Thermal correction to Gibbs Free Energy 0.067499 Eh
Sum of electronic and zero-point Energies -377.215865 Eh
Sum of electronic and thermal Energies -377.209258 Eh
Sum of electronic and thermal Enthalpies -377.208313 Eh
Sum of electronic and thermal Free Energies -377.247125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9329 1.5043 0.4154 4.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6483 -39.7673 -38.9809 5.6381 1.7705 -0.2937

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