GENERAL INFO

Title: 000260082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4S2
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: -1729.80202680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2428 1.4687 -1.6676 5.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4503 -135.4668 -139.9281 -5.1280 4.6762 0.0974

JOB |

Energies

Energy Value Units
SCF Done: -1729.80205165 Eh
Zero-point correction 0.250169 Eh
Thermal correction to Energy 0.271363 Eh
Thermal correction to Enthalpy 0.272307 Eh
Thermal correction to Gibbs Free Energy 0.198134 Eh
Sum of electronic and zero-point Energies -1729.551882 Eh
Sum of electronic and thermal Energies -1729.530689 Eh
Sum of electronic and thermal Enthalpies -1729.529745 Eh
Sum of electronic and thermal Free Energies -1729.603918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5663 1.0962 -0.4972 5.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3293 -134.0998 -138.8594 -4.5383 2.6318 1.4279

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