GENERAL INFO

Title: 000210349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1779.65208287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4871 0.0012 -0.2314 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2622 -163.5112 -153.4287 18.9114 14.7692 -1.2899

JOB |

Energies

Energy Value Units
SCF Done: -1779.65191279 Eh
Zero-point correction 0.476486 Eh
Thermal correction to Energy 0.505581 Eh
Thermal correction to Enthalpy 0.506525 Eh
Thermal correction to Gibbs Free Energy 0.409929 Eh
Sum of electronic and zero-point Energies -1779.175427 Eh
Sum of electronic and thermal Energies -1779.146332 Eh
Sum of electronic and thermal Enthalpies -1779.145388 Eh
Sum of electronic and thermal Free Energies -1779.241984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4866 -0.1188 -0.1842 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8328 -161.1758 -156.0847 11.7647 -21.6322 4.6887

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