GENERAL INFO

Title: 000125680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 O 2 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: -1477.02846002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1360 0.7428 1.5120 5.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1383 -160.4138 -156.4729 -17.6444 9.6553 -1.7542

JOB |

Energies

Energy Value Units
SCF Done: -1477.02840162 Eh
Zero-point correction 0.433497 Eh
Thermal correction to Energy 0.458308 Eh
Thermal correction to Enthalpy 0.459252 Eh
Thermal correction to Gibbs Free Energy 0.379569 Eh
Sum of electronic and zero-point Energies -1476.594904 Eh
Sum of electronic and thermal Energies -1476.570094 Eh
Sum of electronic and thermal Enthalpies -1476.569150 Eh
Sum of electronic and thermal Free Energies -1476.648832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0813 -0.9232 -1.5940 5.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3184 -158.7832 -156.8771 16.6205 -10.3327 -1.7535

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