GENERAL INFO

Title: 000168708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1470.47113188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6218 -3.5418 -3.4841 7.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0094 -148.0725 -148.6199 -9.3434 17.4938 -5.9198

JOB |

Energies

Energy Value Units
SCF Done: -1470.47110061 Eh
Zero-point correction 0.341187 Eh
Thermal correction to Energy 0.364528 Eh
Thermal correction to Enthalpy 0.365472 Eh
Thermal correction to Gibbs Free Energy 0.286764 Eh
Sum of electronic and zero-point Energies -1470.129914 Eh
Sum of electronic and thermal Energies -1470.106573 Eh
Sum of electronic and thermal Enthalpies -1470.105629 Eh
Sum of electronic and thermal Free Energies -1470.184336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7879 3.6255 -3.1064 7.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9551 -148.8276 -146.5453 -11.3114 -15.0119 5.2445

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