GENERAL INFO

Title: 000286881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO5S
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: -1563.78931995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2924 -6.2061 -1.0833 6.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6189 -173.0517 -157.5837 -23.5291 -2.0028 -4.3377

JOB |

Energies

Energy Value Units
SCF Done: -1563.78926097 Eh
Zero-point correction 0.362592 Eh
Thermal correction to Energy 0.388147 Eh
Thermal correction to Enthalpy 0.389091 Eh
Thermal correction to Gibbs Free Energy 0.304702 Eh
Sum of electronic and zero-point Energies -1563.426669 Eh
Sum of electronic and thermal Energies -1563.401114 Eh
Sum of electronic and thermal Enthalpies -1563.400170 Eh
Sum of electronic and thermal Free Energies -1563.484559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5842 -4.5423 -4.3358 6.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4298 -167.6839 -166.8928 15.1229 13.6829 -10.6407

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