GENERAL INFO

Title: 000289347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO6S
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: -1757.81516724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1208 0.0817 -3.9483 5.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1891 -179.5557 -188.0612 16.5790 4.8082 5.2504

JOB |

Energies

Energy Value Units
SCF Done: -1757.81508761 Eh
Zero-point correction 0.470515 Eh
Thermal correction to Energy 0.502239 Eh
Thermal correction to Enthalpy 0.503183 Eh
Thermal correction to Gibbs Free Energy 0.406182 Eh
Sum of electronic and zero-point Energies -1757.344572 Eh
Sum of electronic and thermal Energies -1757.312849 Eh
Sum of electronic and thermal Enthalpies -1757.311904 Eh
Sum of electronic and thermal Free Energies -1757.408906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5247 -0.6241 -4.3097 5.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0944 -170.1235 -191.7764 1.7989 -4.5823 -4.3289

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