GENERAL INFO

Title: 000068331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 2
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: -377.414187036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3788 0.0000 1.2929 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8767 -28.5935 -42.4693 -0.0014 2.3163 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -377.414186502 Eh
Zero-point correction 0.101701 Eh
Thermal correction to Energy 0.108096 Eh
Thermal correction to Enthalpy 0.109040 Eh
Thermal correction to Gibbs Free Energy 0.071175 Eh
Sum of electronic and zero-point Energies -377.312486 Eh
Sum of electronic and thermal Energies -377.306091 Eh
Sum of electronic and thermal Enthalpies -377.305147 Eh
Sum of electronic and thermal Free Energies -377.343012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4096 0.0000 1.2093 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9608 -28.5935 -42.6705 -0.0006 2.4452 -0.0008

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