GENERAL INFO

Title: 000284641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO4S
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: -1681.49790294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 1.1713 3.9733 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8957 -195.9872 -173.2422 -10.3792 11.9485 2.3792

JOB |

Energies

Energy Value Units
SCF Done: -1681.49780844 Eh
Zero-point correction 0.434344 Eh
Thermal correction to Energy 0.464055 Eh
Thermal correction to Enthalpy 0.464999 Eh
Thermal correction to Gibbs Free Energy 0.370600 Eh
Sum of electronic and zero-point Energies -1681.063464 Eh
Sum of electronic and thermal Energies -1681.033753 Eh
Sum of electronic and thermal Enthalpies -1681.032809 Eh
Sum of electronic and thermal Free Energies -1681.127208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2465 1.4177 3.9040 4.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2923 -191.5009 -170.6749 -9.5409 12.2234 0.5229

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