GENERAL INFO

Title: 000066416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 5 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: -1472.87348525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3132 -2.1296 -4.7122 10.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4059 -150.0169 -155.0983 -2.9191 15.4214 -5.3069

JOB |

Energies

Energy Value Units
SCF Done: -1472.87344534 Eh
Zero-point correction 0.388008 Eh
Thermal correction to Energy 0.412048 Eh
Thermal correction to Enthalpy 0.412993 Eh
Thermal correction to Gibbs Free Energy 0.332400 Eh
Sum of electronic and zero-point Energies -1472.485437 Eh
Sum of electronic and thermal Energies -1472.461397 Eh
Sum of electronic and thermal Enthalpies -1472.460453 Eh
Sum of electronic and thermal Free Energies -1472.541045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4722 2.3802 -4.2524 10.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4045 -150.8717 -152.5310 -3.1803 -12.6595 5.0499

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