GENERAL INFO

Title: 000059622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1524.64058191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2090 3.2326 -2.2304 5.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6511 -150.4034 -148.4483 -30.1801 4.5996 -0.7292

JOB |

Energies

Energy Value Units
SCF Done: -1524.64058522 Eh
Zero-point correction 0.335002 Eh
Thermal correction to Energy 0.360776 Eh
Thermal correction to Enthalpy 0.361720 Eh
Thermal correction to Gibbs Free Energy 0.272547 Eh
Sum of electronic and zero-point Energies -1524.305583 Eh
Sum of electronic and thermal Energies -1524.279809 Eh
Sum of electronic and thermal Enthalpies -1524.278865 Eh
Sum of electronic and thermal Free Energies -1524.368038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4536 -2.8146 -3.4325 5.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4245 -160.9017 -150.8541 -21.5581 -12.4420 -5.2443

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