GENERAL INFO

Title: 000210045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122609
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: -1563.84505443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3879 1.8998 3.7288 6.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8951 -161.8008 -168.6008 -4.5496 -30.1980 13.2755

JOB |

Energies

Energy Value Units
SCF Done: -1563.84496368 Eh
Zero-point correction 0.363945 Eh
Thermal correction to Energy 0.389232 Eh
Thermal correction to Enthalpy 0.390177 Eh
Thermal correction to Gibbs Free Energy 0.305250 Eh
Sum of electronic and zero-point Energies -1563.481018 Eh
Sum of electronic and thermal Energies -1563.455731 Eh
Sum of electronic and thermal Enthalpies -1563.454787 Eh
Sum of electronic and thermal Free Energies -1563.539714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2218 -1.9437 3.8952 6.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1670 -163.8618 -167.8213 -3.0789 29.4995 -11.5901

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