GENERAL INFO

Title: 000124248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 5
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: -721.730819507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9825 -0.3425 1.5308 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4010 -86.9429 -71.3307 1.3523 7.9485 -5.1994

JOB |

Energies

Energy Value Units
SCF Done: -721.730791561 Eh
Zero-point correction 0.219419 Eh
Thermal correction to Energy 0.233565 Eh
Thermal correction to Enthalpy 0.234509 Eh
Thermal correction to Gibbs Free Energy 0.179445 Eh
Sum of electronic and zero-point Energies -721.511372 Eh
Sum of electronic and thermal Energies -721.497226 Eh
Sum of electronic and thermal Enthalpies -721.496282 Eh
Sum of electronic and thermal Free Energies -721.551346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9526 -0.0978 -1.5839 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7456 -88.5207 -71.5334 -0.7941 -6.3802 -6.7903

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