GENERAL INFO

Title: 000187726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1563.76073456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6778 -4.3957 -0.4183 4.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1243 -149.1464 -162.8897 -2.9318 7.3382 6.0069

JOB |

Energies

Energy Value Units
SCF Done: -1563.76066609 Eh
Zero-point correction 0.361719 Eh
Thermal correction to Energy 0.388127 Eh
Thermal correction to Enthalpy 0.389072 Eh
Thermal correction to Gibbs Free Energy 0.303086 Eh
Sum of electronic and zero-point Energies -1563.398947 Eh
Sum of electronic and thermal Energies -1563.372539 Eh
Sum of electronic and thermal Enthalpies -1563.371594 Eh
Sum of electronic and thermal Free Energies -1563.457581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7184 3.4108 -0.9652 4.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3020 -151.9723 -160.7641 0.6862 -3.0198 -9.9639

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