GENERAL INFO

Title: 000049986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32050
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: -571.385908661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 -4.6253 -1.5704 4.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6819 -76.5921 -64.0458 1.5049 0.4375 5.9021

JOB |

Energies

Energy Value Units
SCF Done: -571.385904148 Eh
Zero-point correction 0.206552 Eh
Thermal correction to Energy 0.220472 Eh
Thermal correction to Enthalpy 0.221416 Eh
Thermal correction to Gibbs Free Energy 0.163732 Eh
Sum of electronic and zero-point Energies -571.179352 Eh
Sum of electronic and thermal Energies -571.165432 Eh
Sum of electronic and thermal Enthalpies -571.164488 Eh
Sum of electronic and thermal Free Energies -571.222172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3350 -4.7707 -0.6639 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8640 -73.8664 -66.8729 2.4986 -0.6205 7.9357

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