GENERAL INFO

Title: 000275320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3
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: -570.247230143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1439 4.3013 -0.8958 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4448 -58.8501 -70.8474 0.7689 -6.6489 2.4913

JOB |

Energies

Energy Value Units
SCF Done: -570.247240648 Eh
Zero-point correction 0.183597 Eh
Thermal correction to Energy 0.197392 Eh
Thermal correction to Enthalpy 0.198336 Eh
Thermal correction to Gibbs Free Energy 0.142052 Eh
Sum of electronic and zero-point Energies -570.063644 Eh
Sum of electronic and thermal Energies -570.049849 Eh
Sum of electronic and thermal Enthalpies -570.048904 Eh
Sum of electronic and thermal Free Energies -570.105189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 4.3677 0.1240 4.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8372 -60.8874 -69.0894 3.0356 -6.3581 4.7619

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