GENERAL INFO

Title: 000207261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO3S
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: -1412.48276916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9760 0.7573 2.4002 3.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0260 -129.1746 -149.8385 29.3917 6.4601 0.0310

JOB |

Energies

Energy Value Units
SCF Done: -1412.48275091 Eh
Zero-point correction 0.339043 Eh
Thermal correction to Energy 0.360140 Eh
Thermal correction to Enthalpy 0.361084 Eh
Thermal correction to Gibbs Free Energy 0.287662 Eh
Sum of electronic and zero-point Energies -1412.143708 Eh
Sum of electronic and thermal Energies -1412.122611 Eh
Sum of electronic and thermal Enthalpies -1412.121667 Eh
Sum of electronic and thermal Free Energies -1412.195089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1667 1.0577 -2.1036 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6320 -132.6355 -149.8001 -30.5936 0.3317 5.3791

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