GENERAL INFO

Title: 000232267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N2O2
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: -377.443313635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8749 1.3171 0.2098 3.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9716 -41.6861 -38.6235 -12.8719 2.6615 -0.9485

JOB |

Energies

Energy Value Units
SCF Done: -377.443316954 Eh
Zero-point correction 0.100549 Eh
Thermal correction to Energy 0.107630 Eh
Thermal correction to Enthalpy 0.108575 Eh
Thermal correction to Gibbs Free Energy 0.069168 Eh
Sum of electronic and zero-point Energies -377.342768 Eh
Sum of electronic and thermal Energies -377.335687 Eh
Sum of electronic and thermal Enthalpies -377.334742 Eh
Sum of electronic and thermal Free Energies -377.374149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5305 -1.7387 -0.7863 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0812 -34.6599 -39.7470 9.5414 4.8998 -0.4583

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