GENERAL INFO

Title: 000094700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1318.27111293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4933 -0.0889 2.4722 6.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5303 -129.5083 -131.5197 -11.8491 8.7270 0.5214

JOB |

Energies

Energy Value Units
SCF Done: -1318.27117341 Eh
Zero-point correction 0.315957 Eh
Thermal correction to Energy 0.339074 Eh
Thermal correction to Enthalpy 0.340018 Eh
Thermal correction to Gibbs Free Energy 0.259527 Eh
Sum of electronic and zero-point Energies -1317.955216 Eh
Sum of electronic and thermal Energies -1317.932099 Eh
Sum of electronic and thermal Enthalpies -1317.931155 Eh
Sum of electronic and thermal Free Energies -1318.011646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5214 1.9467 1.4201 6.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0471 -129.9274 -130.0755 -0.7464 13.9053 -0.8312

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