GENERAL INFO

Title: 000136487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69572
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: -609.583268366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1856 2.4444 3.3094 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1584 -71.0661 -70.7448 -5.2819 -1.1058 -1.2230

JOB |

Energies

Energy Value Units
SCF Done: -609.583206539 Eh
Zero-point correction 0.213735 Eh
Thermal correction to Energy 0.228173 Eh
Thermal correction to Enthalpy 0.229118 Eh
Thermal correction to Gibbs Free Energy 0.170418 Eh
Sum of electronic and zero-point Energies -609.369472 Eh
Sum of electronic and thermal Energies -609.355033 Eh
Sum of electronic and thermal Enthalpies -609.354089 Eh
Sum of electronic and thermal Free Energies -609.412788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 -3.2967 -2.4562 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0019 -73.1206 -70.4939 6.3577 -0.0441 -1.5146

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