GENERAL INFO

Title: 000135534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68866
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: -609.479720838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3007 2.1617 -1.6405 5.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6981 -68.7787 -70.2909 8.9313 -8.2241 4.5255

JOB |

Energies

Energy Value Units
SCF Done: -609.479761304 Eh
Zero-point correction 0.213321 Eh
Thermal correction to Energy 0.226355 Eh
Thermal correction to Enthalpy 0.227300 Eh
Thermal correction to Gibbs Free Energy 0.174758 Eh
Sum of electronic and zero-point Energies -609.266440 Eh
Sum of electronic and thermal Energies -609.253406 Eh
Sum of electronic and thermal Enthalpies -609.252462 Eh
Sum of electronic and thermal Free Energies -609.305003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5642 1.8365 -1.2853 5.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1581 -67.5174 -68.9646 8.3206 -7.4593 3.2749

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