GENERAL INFO

Title: 000269947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174033
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: -378.558657415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7696 1.2245 0.7977 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3768 -42.6799 -40.8235 3.0615 3.2152 -0.6818

JOB |

Energies

Energy Value Units
SCF Done: -378.558642969 Eh
Zero-point correction 0.120437 Eh
Thermal correction to Energy 0.129087 Eh
Thermal correction to Enthalpy 0.130031 Eh
Thermal correction to Gibbs Free Energy 0.086910 Eh
Sum of electronic and zero-point Energies -378.438206 Eh
Sum of electronic and thermal Energies -378.429556 Eh
Sum of electronic and thermal Enthalpies -378.428612 Eh
Sum of electronic and thermal Free Energies -378.471733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5687 -1.7909 0.0330 3.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2862 -44.2288 -40.8126 4.4896 -0.9710 -0.4335

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