GENERAL INFO

Title: 000114575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1 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: -1844.69995432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5843 0.0870 0.3442 10.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6162 -139.1543 -131.6493 11.8326 -1.5166 0.6653

JOB |

Energies

Energy Value Units
SCF Done: -1844.69997383 Eh
Zero-point correction 0.262625 Eh
Thermal correction to Energy 0.282274 Eh
Thermal correction to Enthalpy 0.283218 Eh
Thermal correction to Gibbs Free Energy 0.211613 Eh
Sum of electronic and zero-point Energies -1844.437348 Eh
Sum of electronic and thermal Energies -1844.417700 Eh
Sum of electronic and thermal Enthalpies -1844.416755 Eh
Sum of electronic and thermal Free Energies -1844.488361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5439 0.9648 0.1943 10.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1762 -137.1049 -131.6070 14.3406 -2.3366 0.2103

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