GENERAL INFO

Title: 000220710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133222
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: -378.560039558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1904 -1.0876 2.4020 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5096 -45.8383 -39.9440 0.1914 0.1175 -1.6676

JOB |

Energies

Energy Value Units
SCF Done: -378.560024724 Eh
Zero-point correction 0.119833 Eh
Thermal correction to Energy 0.128428 Eh
Thermal correction to Enthalpy 0.129372 Eh
Thermal correction to Gibbs Free Energy 0.086665 Eh
Sum of electronic and zero-point Energies -378.440191 Eh
Sum of electronic and thermal Energies -378.431596 Eh
Sum of electronic and thermal Enthalpies -378.430652 Eh
Sum of electronic and thermal Free Energies -378.473359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3013 2.0596 -1.4874 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5031 -42.8984 -43.3747 0.0129 0.2639 -3.0076

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