GENERAL INFO

Title: 000111768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1333.87510954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1981 2.1338 0.5991 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4485 -86.6310 -103.0197 13.0604 -7.4164 -5.4410

JOB |

Energies

Energy Value Units
SCF Done: -1333.87505687 Eh
Zero-point correction 0.264694 Eh
Thermal correction to Energy 0.281175 Eh
Thermal correction to Enthalpy 0.282120 Eh
Thermal correction to Gibbs Free Energy 0.219108 Eh
Sum of electronic and zero-point Energies -1333.610363 Eh
Sum of electronic and thermal Energies -1333.593881 Eh
Sum of electronic and thermal Enthalpies -1333.592937 Eh
Sum of electronic and thermal Free Energies -1333.655949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7297 -1.3202 0.9144 2.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4028 -84.9937 -104.8645 -15.6041 0.2342 -0.0576

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