GENERAL INFO

Title: 000148549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80142
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: -609.489913239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4350 -4.2675 -2.3448 5.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6708 -83.0529 -72.1382 -4.0637 2.4615 -2.1271

JOB |

Energies

Energy Value Units
SCF Done: -609.489878382 Eh
Zero-point correction 0.211860 Eh
Thermal correction to Energy 0.226563 Eh
Thermal correction to Enthalpy 0.227507 Eh
Thermal correction to Gibbs Free Energy 0.167201 Eh
Sum of electronic and zero-point Energies -609.278018 Eh
Sum of electronic and thermal Energies -609.263315 Eh
Sum of electronic and thermal Enthalpies -609.262371 Eh
Sum of electronic and thermal Free Energies -609.322677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 -3.9562 2.9544 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9749 -81.7590 -73.3795 5.7062 1.3606 3.8313

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