GENERAL INFO

Title: 000210343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122416
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: -1701.15019672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4818 0.0511 0.1601 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8774 -150.1145 -140.5989 -14.8054 -13.9683 -1.6906

JOB |

Energies

Energy Value Units
SCF Done: -1701.15002240 Eh
Zero-point correction 0.420728 Eh
Thermal correction to Energy 0.447036 Eh
Thermal correction to Enthalpy 0.447980 Eh
Thermal correction to Gibbs Free Energy 0.358552 Eh
Sum of electronic and zero-point Energies -1700.729295 Eh
Sum of electronic and thermal Energies -1700.702987 Eh
Sum of electronic and thermal Enthalpies -1700.702042 Eh
Sum of electronic and thermal Free Energies -1700.791471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4814 -0.0501 -0.1431 5.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1024 -147.7109 -143.2744 8.6389 -18.9774 4.6954

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