GENERAL INFO

Title: 000288771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183937
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: -1413.50757667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9000 6.3112 -0.8689 6.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6460 -154.8300 -150.2796 -12.2803 1.7742 3.4888

JOB |

Energies

Energy Value Units
SCF Done: -1413.50761464 Eh
Zero-point correction 0.353877 Eh
Thermal correction to Energy 0.377903 Eh
Thermal correction to Enthalpy 0.378847 Eh
Thermal correction to Gibbs Free Energy 0.297225 Eh
Sum of electronic and zero-point Energies -1413.153737 Eh
Sum of electronic and thermal Energies -1413.129712 Eh
Sum of electronic and thermal Enthalpies -1413.128768 Eh
Sum of electronic and thermal Free Energies -1413.210390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5499 6.4553 -0.9054 6.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8249 -153.1308 -150.0880 -14.2633 2.8097 2.7543

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