GENERAL INFO

Title: 000208215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 5 S 2
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: -1745.95236754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5559 0.2471 -1.7807 6.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1850 -146.4988 -135.3655 -1.4271 -1.2034 -5.5225

JOB |

Energies

Energy Value Units
SCF Done: -1745.95235005 Eh
Zero-point correction 0.251769 Eh
Thermal correction to Energy 0.274369 Eh
Thermal correction to Enthalpy 0.275313 Eh
Thermal correction to Gibbs Free Energy 0.193993 Eh
Sum of electronic and zero-point Energies -1745.700581 Eh
Sum of electronic and thermal Energies -1745.677981 Eh
Sum of electronic and thermal Enthalpies -1745.677037 Eh
Sum of electronic and thermal Free Energies -1745.758357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5375 -0.1838 1.8548 6.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6121 -146.3306 -135.6831 1.5253 2.4805 -5.5656

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