GENERAL INFO

Title: 000100696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 3 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: -1547.51426490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4479 -1.7501 0.9179 5.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1458 -134.1253 -114.8395 7.3039 -0.6210 -2.9736

JOB |

Energies

Energy Value Units
SCF Done: -1547.51412607 Eh
Zero-point correction 0.360473 Eh
Thermal correction to Energy 0.381949 Eh
Thermal correction to Enthalpy 0.382893 Eh
Thermal correction to Gibbs Free Energy 0.306492 Eh
Sum of electronic and zero-point Energies -1547.153653 Eh
Sum of electronic and thermal Energies -1547.132177 Eh
Sum of electronic and thermal Enthalpies -1547.131233 Eh
Sum of electronic and thermal Free Energies -1547.207634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4545 1.8916 0.5034 5.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6483 -122.0064 -126.7631 -4.2900 -4.2509 -9.8307

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