GENERAL INFO

Title: 000292899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3S2
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: -1578.55187206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6945 -3.2954 2.1636 4.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5878 -130.7650 -129.5164 9.1903 -2.7916 8.2773

JOB |

Energies

Energy Value Units
SCF Done: -1578.55184701 Eh
Zero-point correction 0.234702 Eh
Thermal correction to Energy 0.253126 Eh
Thermal correction to Enthalpy 0.254070 Eh
Thermal correction to Gibbs Free Energy 0.185904 Eh
Sum of electronic and zero-point Energies -1578.317145 Eh
Sum of electronic and thermal Energies -1578.298721 Eh
Sum of electronic and thermal Enthalpies -1578.297777 Eh
Sum of electronic and thermal Free Energies -1578.365943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 -3.7341 1.2418 4.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1507 -133.2471 -125.3548 9.3397 0.6818 6.5327

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