GENERAL INFO

Title: 000083228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55570
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: -571.494515644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 2.7123 -2.6029 3.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8188 -67.3937 -67.9496 -7.3868 -0.4354 -2.0459

JOB |

Energies

Energy Value Units
SCF Done: -571.494514233 Eh
Zero-point correction 0.208880 Eh
Thermal correction to Energy 0.222776 Eh
Thermal correction to Enthalpy 0.223720 Eh
Thermal correction to Gibbs Free Energy 0.166902 Eh
Sum of electronic and zero-point Energies -571.285634 Eh
Sum of electronic and thermal Energies -571.271739 Eh
Sum of electronic and thermal Enthalpies -571.270794 Eh
Sum of electronic and thermal Free Energies -571.327612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4659 2.6098 2.6901 3.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2665 -67.8987 -68.4785 6.9612 -0.2591 1.8781

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