GENERAL INFO

Title: 000053150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33541
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: -609.500904003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3615 -2.0804 -4.3662 5.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2053 -73.7062 -75.3760 -8.5448 -4.3635 -2.4017

JOB |

Energies

Energy Value Units
SCF Done: -609.500882257 Eh
Zero-point correction 0.210939 Eh
Thermal correction to Energy 0.225826 Eh
Thermal correction to Enthalpy 0.226770 Eh
Thermal correction to Gibbs Free Energy 0.166944 Eh
Sum of electronic and zero-point Energies -609.289943 Eh
Sum of electronic and thermal Energies -609.275056 Eh
Sum of electronic and thermal Enthalpies -609.274112 Eh
Sum of electronic and thermal Free Energies -609.333938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4974 -1.1330 4.6315 5.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8417 -65.2669 -76.2115 2.4603 7.0674 3.3653

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