GENERAL INFO

Title: 000126598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 5 S 1
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: -1406.86178001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6991 1.5096 -6.2492 6.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6085 -123.5631 -133.8066 0.1896 -11.4215 -13.5320

JOB |

Energies

Energy Value Units
SCF Done: -1406.86174989 Eh
Zero-point correction 0.330741 Eh
Thermal correction to Energy 0.355861 Eh
Thermal correction to Enthalpy 0.356805 Eh
Thermal correction to Gibbs Free Energy 0.270983 Eh
Sum of electronic and zero-point Energies -1406.531009 Eh
Sum of electronic and thermal Energies -1406.505889 Eh
Sum of electronic and thermal Enthalpies -1406.504945 Eh
Sum of electronic and thermal Free Energies -1406.590767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7938 -2.0855 -6.0541 6.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8502 -121.3775 -136.0781 1.6742 11.0541 12.2164

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