GENERAL INFO

Title: 000292936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2O3
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: -453.698483098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2864 -0.1774 -1.6756 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4248 -47.4517 -45.1224 -8.7696 3.8401 0.2617

JOB |

Energies

Energy Value Units
SCF Done: -453.698464333 Eh
Zero-point correction 0.124772 Eh
Thermal correction to Energy 0.134083 Eh
Thermal correction to Enthalpy 0.135027 Eh
Thermal correction to Gibbs Free Energy 0.090108 Eh
Sum of electronic and zero-point Energies -453.573692 Eh
Sum of electronic and thermal Energies -453.564381 Eh
Sum of electronic and thermal Enthalpies -453.563437 Eh
Sum of electronic and thermal Free Energies -453.608357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 -0.9559 1.6094 2.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9867 -49.3464 -45.1041 9.1169 1.5071 -0.5769

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