GENERAL INFO

Title: 000194813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 7 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: -1617.26511095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4398 1.0911 -1.4067 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6094 -157.5691 -163.9951 12.1208 17.0546 -8.5276

JOB |

Energies

Energy Value Units
SCF Done: -1617.26493940 Eh
Zero-point correction 0.365588 Eh
Thermal correction to Energy 0.392051 Eh
Thermal correction to Enthalpy 0.392995 Eh
Thermal correction to Gibbs Free Energy 0.305377 Eh
Sum of electronic and zero-point Energies -1616.899352 Eh
Sum of electronic and thermal Energies -1616.872888 Eh
Sum of electronic and thermal Enthalpies -1616.871944 Eh
Sum of electronic and thermal Free Energies -1616.959562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3196 -0.9616 -1.8136 4.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6558 -160.6404 -158.0630 19.2110 -11.5158 7.5231

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