GENERAL INFO

Title: 000242440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3S
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: -1258.91398592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5874 -3.9763 0.4153 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1002 -116.6236 -123.6940 -2.0878 -2.2788 4.5613

JOB |

Energies

Energy Value Units
SCF Done: -1258.91397370 Eh
Zero-point correction 0.287536 Eh
Thermal correction to Energy 0.307311 Eh
Thermal correction to Enthalpy 0.308256 Eh
Thermal correction to Gibbs Free Energy 0.237372 Eh
Sum of electronic and zero-point Energies -1258.626438 Eh
Sum of electronic and thermal Energies -1258.606662 Eh
Sum of electronic and thermal Enthalpies -1258.605718 Eh
Sum of electronic and thermal Free Energies -1258.676602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 4.1353 -0.8910 4.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2828 -117.2426 -124.1584 1.4819 3.4000 3.5510

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