GENERAL INFO

Title: 000123672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 O 6 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: -1560.68159543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7390 0.4707 -1.2193 1.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0316 -139.0679 -154.8636 1.8336 -30.8415 -9.2755

JOB |

Energies

Energy Value Units
SCF Done: -1560.68148891 Eh
Zero-point correction 0.391757 Eh
Thermal correction to Energy 0.421117 Eh
Thermal correction to Enthalpy 0.422061 Eh
Thermal correction to Gibbs Free Energy 0.322209 Eh
Sum of electronic and zero-point Energies -1560.289732 Eh
Sum of electronic and thermal Energies -1560.260372 Eh
Sum of electronic and thermal Enthalpies -1560.259428 Eh
Sum of electronic and thermal Free Energies -1560.359280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7625 0.3045 1.2566 1.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5109 -141.4264 -153.3273 1.8026 -30.8144 9.9061

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