GENERAL INFO

Title: 000277851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O3
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: -609.432115489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6202 0.5499 -1.1958 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5287 -70.6114 -69.6563 -2.6129 1.9891 -0.7603

JOB |

Energies

Energy Value Units
SCF Done: -609.432137483 Eh
Zero-point correction 0.210513 Eh
Thermal correction to Energy 0.225006 Eh
Thermal correction to Enthalpy 0.225950 Eh
Thermal correction to Gibbs Free Energy 0.169537 Eh
Sum of electronic and zero-point Energies -609.221624 Eh
Sum of electronic and thermal Energies -609.207132 Eh
Sum of electronic and thermal Enthalpies -609.206188 Eh
Sum of electronic and thermal Free Energies -609.262601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7046 -0.4589 -0.9507 3.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0971 -70.8341 -69.1319 -0.6888 2.3951 0.4706

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