GENERAL INFO

Title: 000106501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 2 O 5 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1617.10115728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2833 -3.6734 1.4904 8.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7473 -143.9507 -156.3536 -15.3456 -17.2512 -1.6427

JOB |

Energies

Energy Value Units
SCF Done: -1617.10114384 Eh
Zero-point correction 0.346122 Eh
Thermal correction to Energy 0.372752 Eh
Thermal correction to Enthalpy 0.373696 Eh
Thermal correction to Gibbs Free Energy 0.285959 Eh
Sum of electronic and zero-point Energies -1616.755022 Eh
Sum of electronic and thermal Energies -1616.728392 Eh
Sum of electronic and thermal Enthalpies -1616.727448 Eh
Sum of electronic and thermal Free Energies -1616.815185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9381 -3.5515 1.3661 9.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5142 -144.3551 -156.8529 -15.2686 -16.6617 -1.5967

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