GENERAL INFO

Title: 000074717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -1391.69933068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2487 -0.3443 4.9414 6.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6335 -104.8559 -106.3051 10.5785 -16.4771 1.5093

JOB |

Energies

Energy Value Units
SCF Done: -1391.69928839 Eh
Zero-point correction 0.268307 Eh
Thermal correction to Energy 0.287681 Eh
Thermal correction to Enthalpy 0.288625 Eh
Thermal correction to Gibbs Free Energy 0.216748 Eh
Sum of electronic and zero-point Energies -1391.430982 Eh
Sum of electronic and thermal Energies -1391.411608 Eh
Sum of electronic and thermal Enthalpies -1391.410663 Eh
Sum of electronic and thermal Free Energies -1391.482540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4874 4.3035 -1.9826 6.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0453 -103.6780 -103.6182 9.0198 -14.0894 -0.4273

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