GENERAL INFO

Title: 000233037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2S2
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: -1542.68837319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8404 -1.2745 -0.0962 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4563 -119.0759 -124.2224 -15.3293 -12.0661 7.4845

JOB |

Energies

Energy Value Units
SCF Done: -1542.68835535 Eh
Zero-point correction 0.260440 Eh
Thermal correction to Energy 0.279461 Eh
Thermal correction to Enthalpy 0.280405 Eh
Thermal correction to Gibbs Free Energy 0.211527 Eh
Sum of electronic and zero-point Energies -1542.427915 Eh
Sum of electronic and thermal Energies -1542.408894 Eh
Sum of electronic and thermal Enthalpies -1542.407950 Eh
Sum of electronic and thermal Free Energies -1542.476829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9133 0.8093 0.3409 5.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6873 -125.3577 -129.7347 -16.1381 0.1351 -0.6977

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