GENERAL INFO

Title: 000290850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO3S
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: -1413.64955760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3297 -0.4197 0.2619 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0669 -150.4366 -139.8670 8.4357 4.4299 -3.5637

JOB |

Energies

Energy Value Units
SCF Done: -1413.64954299 Eh
Zero-point correction 0.356557 Eh
Thermal correction to Energy 0.380218 Eh
Thermal correction to Enthalpy 0.381162 Eh
Thermal correction to Gibbs Free Energy 0.299424 Eh
Sum of electronic and zero-point Energies -1413.292986 Eh
Sum of electronic and thermal Energies -1413.269325 Eh
Sum of electronic and thermal Enthalpies -1413.268381 Eh
Sum of electronic and thermal Free Energies -1413.350119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3733 0.0635 0.1958 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9175 -139.1742 -151.4656 6.1085 -4.3692 4.0121

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