GENERAL INFO

Title: 000210375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3 S 3
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: -1981.15265079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4235 1.4546 -1.3461 3.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3645 -140.6221 -144.4587 -25.6989 -0.4882 2.2543

JOB |

Energies

Energy Value Units
SCF Done: -1981.15259188 Eh
Zero-point correction 0.321794 Eh
Thermal correction to Energy 0.345788 Eh
Thermal correction to Enthalpy 0.346732 Eh
Thermal correction to Gibbs Free Energy 0.261674 Eh
Sum of electronic and zero-point Energies -1980.830797 Eh
Sum of electronic and thermal Energies -1980.806804 Eh
Sum of electronic and thermal Enthalpies -1980.805859 Eh
Sum of electronic and thermal Free Energies -1980.890918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 -0.7253 -1.9162 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2185 -137.5627 -146.3880 -21.3713 -9.4798 -1.1321

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