GENERAL INFO

Title: 000041554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -570.263000780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0908 -1.3671 -3.1604 3.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5578 -62.0309 -67.8342 -0.1372 4.4641 1.7836

JOB |

Energies

Energy Value Units
SCF Done: -570.262985991 Eh
Zero-point correction 0.184937 Eh
Thermal correction to Energy 0.198778 Eh
Thermal correction to Enthalpy 0.199722 Eh
Thermal correction to Gibbs Free Energy 0.141713 Eh
Sum of electronic and zero-point Energies -570.078049 Eh
Sum of electronic and thermal Energies -570.064208 Eh
Sum of electronic and thermal Enthalpies -570.063264 Eh
Sum of electronic and thermal Free Energies -570.121273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1302 -1.1078 -3.2471 3.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4675 -62.5223 -67.6706 -0.5668 4.3202 2.0073

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