GENERAL INFO

Title: 000269313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2O2
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: -378.580077436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.5155 0.7291 0.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7889 -37.6408 -50.9293 -1.9314 -5.9893 -1.4136

JOB |

Energies

Energy Value Units
SCF Done: -378.580063688 Eh
Zero-point correction 0.121129 Eh
Thermal correction to Energy 0.129042 Eh
Thermal correction to Enthalpy 0.129986 Eh
Thermal correction to Gibbs Free Energy 0.088561 Eh
Sum of electronic and zero-point Energies -378.458934 Eh
Sum of electronic and thermal Energies -378.451022 Eh
Sum of electronic and thermal Enthalpies -378.450077 Eh
Sum of electronic and thermal Free Energies -378.491502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 -0.4478 0.7721 0.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4320 -49.9422 -39.1870 -6.1868 0.3746 3.7759

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