GENERAL INFO

Title: 000283551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO4S
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: -1607.64716679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5981 2.3351 3.1894 5.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2670 -155.1699 -166.8314 -17.0711 2.8218 -7.8008

JOB |

Energies

Energy Value Units
SCF Done: -1607.64711554 Eh
Zero-point correction 0.463749 Eh
Thermal correction to Energy 0.494785 Eh
Thermal correction to Enthalpy 0.495729 Eh
Thermal correction to Gibbs Free Energy 0.394721 Eh
Sum of electronic and zero-point Energies -1607.183367 Eh
Sum of electronic and thermal Energies -1607.152331 Eh
Sum of electronic and thermal Enthalpies -1607.151387 Eh
Sum of electronic and thermal Free Energies -1607.252394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 3.0633 3.6326 5.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7496 -144.7608 -170.6421 -1.0063 -2.3067 -5.2605

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