GENERAL INFO

Title: 000286926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1407.95921311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0755 0.0004 2.2302 6.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3601 -126.4869 -152.6288 -0.0087 -14.7990 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1407.95922594 Eh
Zero-point correction 0.269685 Eh
Thermal correction to Energy 0.290852 Eh
Thermal correction to Enthalpy 0.291797 Eh
Thermal correction to Gibbs Free Energy 0.217921 Eh
Sum of electronic and zero-point Energies -1407.689541 Eh
Sum of electronic and thermal Energies -1407.668374 Eh
Sum of electronic and thermal Enthalpies -1407.667429 Eh
Sum of electronic and thermal Free Energies -1407.741305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0585 -0.0089 -2.2754 6.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9222 -126.4871 -151.9237 0.0586 15.4977 -0.0870

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