GENERAL INFO

Title: 000210345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 4 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: -1701.14545820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2049 -0.1804 -0.3626 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8053 -149.8613 -140.1459 -12.4168 -8.0578 0.5934

JOB |

Energies

Energy Value Units
SCF Done: -1701.14529502 Eh
Zero-point correction 0.420513 Eh
Thermal correction to Energy 0.446856 Eh
Thermal correction to Enthalpy 0.447800 Eh
Thermal correction to Gibbs Free Energy 0.357844 Eh
Sum of electronic and zero-point Energies -1700.724782 Eh
Sum of electronic and thermal Energies -1700.698439 Eh
Sum of electronic and thermal Enthalpies -1700.697495 Eh
Sum of electronic and thermal Free Energies -1700.787451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2084 -0.0517 -0.3460 5.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3923 -148.2449 -142.1353 -7.3027 14.0841 3.9344

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