GENERAL INFO

Title: 000279692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO4S
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: -1529.12610835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1078 1.2820 4.4001 4.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8654 -144.5681 -155.2611 15.6101 4.5834 -17.5494

JOB |

Energies

Energy Value Units
SCF Done: -1529.12611243 Eh
Zero-point correction 0.411622 Eh
Thermal correction to Energy 0.437303 Eh
Thermal correction to Enthalpy 0.438247 Eh
Thermal correction to Gibbs Free Energy 0.354471 Eh
Sum of electronic and zero-point Energies -1528.714490 Eh
Sum of electronic and thermal Energies -1528.688810 Eh
Sum of electronic and thermal Enthalpies -1528.687865 Eh
Sum of electronic and thermal Free Energies -1528.771641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0512 1.0756 -3.4312 4.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6622 -157.6289 -167.6616 -4.5784 -17.6790 -6.1323

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