GENERAL INFO

Title: 000286448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3S
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: -1257.81386988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8700 -0.3923 -0.3331 5.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9882 -114.2577 -128.1033 -5.7871 3.7285 -4.5332

JOB |

Energies

Energy Value Units
SCF Done: -1257.81382947 Eh
Zero-point correction 0.266770 Eh
Thermal correction to Energy 0.285226 Eh
Thermal correction to Enthalpy 0.286171 Eh
Thermal correction to Gibbs Free Energy 0.217634 Eh
Sum of electronic and zero-point Energies -1257.547059 Eh
Sum of electronic and thermal Energies -1257.528603 Eh
Sum of electronic and thermal Enthalpies -1257.527659 Eh
Sum of electronic and thermal Free Energies -1257.596195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8878 0.0643 -0.2148 5.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9364 -115.3654 -127.6323 -7.0474 -3.6027 4.9095

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