GENERAL INFO

Title: 000097284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 N 2 O 3
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: -413.273501336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 5.3950 0.6591 5.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7863 -39.4704 -40.0701 -8.3511 -3.6588 1.1062

JOB |

Energies

Energy Value Units
SCF Done: -413.273507241 Eh
Zero-point correction 0.074204 Eh
Thermal correction to Energy 0.081578 Eh
Thermal correction to Enthalpy 0.082522 Eh
Thermal correction to Gibbs Free Energy 0.042520 Eh
Sum of electronic and zero-point Energies -413.199303 Eh
Sum of electronic and thermal Energies -413.191930 Eh
Sum of electronic and thermal Enthalpies -413.190985 Eh
Sum of electronic and thermal Free Energies -413.230987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2837 -5.4199 0.6466 5.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7116 -40.3855 -40.0585 -8.6967 3.5685 -0.8938

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