GENERAL INFO

Title: 000210344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122433
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: -1701.14659370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7772 2.7606 1.0709 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7183 -148.9804 -140.2828 7.5513 4.7287 -1.3213

JOB |

Energies

Energy Value Units
SCF Done: -1701.14656457 Eh
Zero-point correction 0.420705 Eh
Thermal correction to Energy 0.446949 Eh
Thermal correction to Enthalpy 0.447893 Eh
Thermal correction to Gibbs Free Energy 0.358976 Eh
Sum of electronic and zero-point Energies -1700.725859 Eh
Sum of electronic and thermal Energies -1700.699616 Eh
Sum of electronic and thermal Enthalpies -1700.698672 Eh
Sum of electronic and thermal Free Energies -1700.787589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7800 -2.1766 2.0014 5.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7082 -146.7319 -142.4597 3.2036 -6.1494 3.8057

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