GENERAL INFO

Title: 000152725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 8 S 2
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: -2093.74995569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0417 1.6072 -0.5761 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1375 -222.4339 -186.1448 -0.1310 -0.3342 3.6649

JOB |

Energies

Energy Value Units
SCF Done: -2093.75001638 Eh
Zero-point correction 0.434556 Eh
Thermal correction to Energy 0.467042 Eh
Thermal correction to Enthalpy 0.467986 Eh
Thermal correction to Gibbs Free Energy 0.362426 Eh
Sum of electronic and zero-point Energies -2093.315461 Eh
Sum of electronic and thermal Energies -2093.282974 Eh
Sum of electronic and thermal Enthalpies -2093.282030 Eh
Sum of electronic and thermal Free Energies -2093.387591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 1.6375 0.4829 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1312 -222.0543 -185.8352 -0.0216 -0.0712 -1.4469

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