GENERAL INFO

Title: 000215462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S2
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: -1580.90478895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0767 -0.0954 -5.5362 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6541 -126.3806 -128.9200 1.4819 -5.9273 3.7844

JOB |

Energies

Energy Value Units
SCF Done: -1580.90476669 Eh
Zero-point correction 0.279733 Eh
Thermal correction to Energy 0.300590 Eh
Thermal correction to Enthalpy 0.301534 Eh
Thermal correction to Gibbs Free Energy 0.228192 Eh
Sum of electronic and zero-point Energies -1580.625034 Eh
Sum of electronic and thermal Energies -1580.604177 Eh
Sum of electronic and thermal Enthalpies -1580.603233 Eh
Sum of electronic and thermal Free Energies -1580.676575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1900 3.6634 4.0648 6.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9964 -131.1342 -124.0479 -2.9507 -2.0561 -1.5816

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