GENERAL INFO

Title: 000211856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO4S2
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: -1736.81530548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0757 -3.3950 -0.5830 5.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2627 -142.5114 -146.1113 -6.2523 -11.7548 -6.7008

JOB |

Energies

Energy Value Units
SCF Done: -1736.81527562 Eh
Zero-point correction 0.380078 Eh
Thermal correction to Energy 0.407178 Eh
Thermal correction to Enthalpy 0.408122 Eh
Thermal correction to Gibbs Free Energy 0.315483 Eh
Sum of electronic and zero-point Energies -1736.435198 Eh
Sum of electronic and thermal Energies -1736.408097 Eh
Sum of electronic and thermal Enthalpies -1736.407153 Eh
Sum of electronic and thermal Free Energies -1736.499793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9729 -3.1672 1.6309 5.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3445 -138.8704 -150.2479 0.8735 -12.5808 4.9982

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