GENERAL INFO

Title: 000065876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 4 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: -1733.39876490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 -1.6638 1.4696 2.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6569 -142.1775 -146.4487 5.8833 -1.7071 4.1740

JOB |

Energies

Energy Value Units
SCF Done: -1733.39872686 Eh
Zero-point correction 0.317374 Eh
Thermal correction to Energy 0.340924 Eh
Thermal correction to Enthalpy 0.341869 Eh
Thermal correction to Gibbs Free Energy 0.259552 Eh
Sum of electronic and zero-point Energies -1733.081353 Eh
Sum of electronic and thermal Energies -1733.057802 Eh
Sum of electronic and thermal Enthalpies -1733.056858 Eh
Sum of electronic and thermal Free Energies -1733.139175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 -1.2475 -1.8371 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4962 -138.7830 -146.1183 -5.8329 -5.7734 -0.5134

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