GENERAL INFO

Title: 000286906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5S
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: -1447.19047525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1596 -0.4557 1.9475 2.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6253 -152.8059 -148.7011 -7.5849 1.1465 -7.8323

JOB |

Energies

Energy Value Units
SCF Done: -1447.19045388 Eh
Zero-point correction 0.298954 Eh
Thermal correction to Energy 0.322085 Eh
Thermal correction to Enthalpy 0.323029 Eh
Thermal correction to Gibbs Free Energy 0.243874 Eh
Sum of electronic and zero-point Energies -1446.891500 Eh
Sum of electronic and thermal Energies -1446.868369 Eh
Sum of electronic and thermal Enthalpies -1446.867424 Eh
Sum of electronic and thermal Free Energies -1446.946580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 -0.4336 1.9303 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7688 -154.4312 -147.6129 -4.9861 3.2399 -7.2071

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