GENERAL INFO

Title: 000113080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3 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: -1900.23835137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8944 4.6799 0.4599 16.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1228 -115.5398 -136.7407 7.2227 0.4520 -6.9591

JOB |

Energies

Energy Value Units
SCF Done: -1900.23835818 Eh
Zero-point correction 0.224482 Eh
Thermal correction to Energy 0.242718 Eh
Thermal correction to Enthalpy 0.243662 Eh
Thermal correction to Gibbs Free Energy 0.177990 Eh
Sum of electronic and zero-point Energies -1900.013877 Eh
Sum of electronic and thermal Energies -1899.995640 Eh
Sum of electronic and thermal Enthalpies -1899.994696 Eh
Sum of electronic and thermal Free Energies -1900.060368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5485 -0.9305 0.1662 16.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1311 -111.9777 -138.6521 14.3604 1.7357 -0.5443

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