GENERAL INFO

Title: 000135862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 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: -1524.86077560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8439 4.5706 -1.0705 9.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6763 -140.9409 -156.4387 14.4874 -0.9666 -9.8670

JOB |

Energies

Energy Value Units
SCF Done: -1524.86075232 Eh
Zero-point correction 0.348857 Eh
Thermal correction to Energy 0.373899 Eh
Thermal correction to Enthalpy 0.374843 Eh
Thermal correction to Gibbs Free Energy 0.291580 Eh
Sum of electronic and zero-point Energies -1524.511896 Eh
Sum of electronic and thermal Energies -1524.486854 Eh
Sum of electronic and thermal Enthalpies -1524.485910 Eh
Sum of electronic and thermal Free Energies -1524.569172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8155 4.6130 1.0950 9.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7672 -137.6430 -157.3464 -13.1476 -0.7637 8.8114

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