GENERAL INFO

Title: 000001029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -571.494515893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3696 2.7144 -2.6078 3.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8725 -67.3947 -67.9538 -7.3907 -0.4127 -2.0654

JOB |

Energies

Energy Value Units
SCF Done: -571.494514613 Eh
Zero-point correction 0.208884 Eh
Thermal correction to Energy 0.222778 Eh
Thermal correction to Enthalpy 0.223722 Eh
Thermal correction to Gibbs Free Energy 0.166907 Eh
Sum of electronic and zero-point Energies -571.285631 Eh
Sum of electronic and thermal Energies -571.271737 Eh
Sum of electronic and thermal Enthalpies -571.270793 Eh
Sum of electronic and thermal Free Energies -571.327607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4702 2.6126 2.6940 3.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3168 -67.9029 -68.4844 6.9648 -0.2403 1.8950

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