GENERAL INFO

Title: 000210360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1697.56484999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3682 -1.2868 0.7345 5.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3536 -136.7220 -140.1401 3.9216 -10.7308 -8.7290

JOB |

Energies

Energy Value Units
SCF Done: -1697.56477495 Eh
Zero-point correction 0.351889 Eh
Thermal correction to Energy 0.376984 Eh
Thermal correction to Enthalpy 0.377928 Eh
Thermal correction to Gibbs Free Energy 0.290875 Eh
Sum of electronic and zero-point Energies -1697.212886 Eh
Sum of electronic and thermal Energies -1697.187791 Eh
Sum of electronic and thermal Enthalpies -1697.186847 Eh
Sum of electronic and thermal Free Energies -1697.273900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3866 1.4159 -0.0161 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7894 -130.3701 -146.9205 10.3364 7.0091 2.3353

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