GENERAL INFO

Title: 000131582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1677.94613373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2017 -3.8512 0.5217 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9670 -160.1381 -183.3250 4.5741 9.7296 11.6671

JOB |

Energies

Energy Value Units
SCF Done: -1677.94610911 Eh
Zero-point correction 0.377914 Eh
Thermal correction to Energy 0.406120 Eh
Thermal correction to Enthalpy 0.407064 Eh
Thermal correction to Gibbs Free Energy 0.317145 Eh
Sum of electronic and zero-point Energies -1677.568195 Eh
Sum of electronic and thermal Energies -1677.539989 Eh
Sum of electronic and thermal Enthalpies -1677.539045 Eh
Sum of electronic and thermal Free Energies -1677.628965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1978 3.8282 -0.6788 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8735 -159.0414 -185.0181 -6.1081 -7.7662 10.1510

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