GENERAL INFO

Title: 000001076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 2 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: -1392.87357209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4839 5.5481 -0.8795 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5861 -112.9835 -110.0098 -12.7620 -8.4971 -6.5332

JOB |

Energies

Energy Value Units
SCF Done: -1392.87360037 Eh
Zero-point correction 0.276795 Eh
Thermal correction to Energy 0.294142 Eh
Thermal correction to Enthalpy 0.295086 Eh
Thermal correction to Gibbs Free Energy 0.228843 Eh
Sum of electronic and zero-point Energies -1392.596805 Eh
Sum of electronic and thermal Energies -1392.579459 Eh
Sum of electronic and thermal Enthalpies -1392.578514 Eh
Sum of electronic and thermal Free Energies -1392.644758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6115 5.3926 -0.3229 5.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6600 -114.2521 -111.7607 -11.0056 -7.9487 -8.2545

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