GENERAL INFO

Title: 000114529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -609.543411270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0878 0.0076 0.0074 6.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7592 -65.9411 -73.3965 -0.0043 0.0099 -5.4165

JOB |

Energies

Energy Value Units
SCF Done: -609.543409727 Eh
Zero-point correction 0.213603 Eh
Thermal correction to Energy 0.227795 Eh
Thermal correction to Enthalpy 0.228739 Eh
Thermal correction to Gibbs Free Energy 0.172531 Eh
Sum of electronic and zero-point Energies -609.329806 Eh
Sum of electronic and thermal Energies -609.315615 Eh
Sum of electronic and thermal Enthalpies -609.314671 Eh
Sum of electronic and thermal Free Energies -609.370878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0881 0.0038 0.0013 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6344 -66.7486 -72.5894 -0.0048 0.0069 -5.8916

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