GENERAL INFO

Title: 000153464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98211
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: -609.546880286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4449 -3.0911 -0.9991 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4959 -76.2772 -71.1617 3.1336 -3.5394 1.4289

JOB |

Energies

Energy Value Units
SCF Done: -609.546860280 Eh
Zero-point correction 0.213262 Eh
Thermal correction to Energy 0.227235 Eh
Thermal correction to Enthalpy 0.228179 Eh
Thermal correction to Gibbs Free Energy 0.172424 Eh
Sum of electronic and zero-point Energies -609.333599 Eh
Sum of electronic and thermal Energies -609.319625 Eh
Sum of electronic and thermal Enthalpies -609.318681 Eh
Sum of electronic and thermal Free Energies -609.374436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8290 -2.6195 0.3613 5.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4857 -74.0632 -73.5587 2.2972 -5.0064 3.1647

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