GENERAL INFO

Title: 000111948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 4 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: -1244.30172791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1268 -6.6532 -4.0473 8.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3890 -128.7238 -123.1913 -17.6740 -19.7355 3.3538

JOB |

Energies

Energy Value Units
SCF Done: -1244.30179446 Eh
Zero-point correction 0.333389 Eh
Thermal correction to Energy 0.355374 Eh
Thermal correction to Enthalpy 0.356318 Eh
Thermal correction to Gibbs Free Energy 0.283829 Eh
Sum of electronic and zero-point Energies -1243.968405 Eh
Sum of electronic and thermal Energies -1243.946421 Eh
Sum of electronic and thermal Enthalpies -1243.945477 Eh
Sum of electronic and thermal Free Energies -1244.017966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7894 6.7030 -3.1313 8.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5115 -122.1867 -122.3527 -17.1000 16.3059 -6.9102

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