GENERAL INFO

Title: 000248499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O4S
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: -1477.43498045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0288 2.2722 -4.3096 5.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9249 -147.2232 -166.9799 -24.7248 -4.1232 -2.7591

JOB |

Energies

Energy Value Units
SCF Done: -1477.43500732 Eh
Zero-point correction 0.464194 Eh
Thermal correction to Energy 0.489709 Eh
Thermal correction to Enthalpy 0.490653 Eh
Thermal correction to Gibbs Free Energy 0.409273 Eh
Sum of electronic and zero-point Energies -1476.970813 Eh
Sum of electronic and thermal Energies -1476.945299 Eh
Sum of electronic and thermal Enthalpies -1476.944355 Eh
Sum of electronic and thermal Free Energies -1477.025735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0076 -2.0270 4.4449 5.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0231 -148.0050 -166.6561 24.2482 4.8660 -3.7701

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