GENERAL INFO

Title: 000067372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 6 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: -1548.01903903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6263 2.5625 0.3587 7.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5168 -145.2303 -161.3283 -12.5485 1.1814 2.6319

JOB |

Energies

Energy Value Units
SCF Done: -1548.01904465 Eh
Zero-point correction 0.392793 Eh
Thermal correction to Energy 0.417648 Eh
Thermal correction to Enthalpy 0.418592 Eh
Thermal correction to Gibbs Free Energy 0.338222 Eh
Sum of electronic and zero-point Energies -1547.626252 Eh
Sum of electronic and thermal Energies -1547.601397 Eh
Sum of electronic and thermal Enthalpies -1547.600453 Eh
Sum of electronic and thermal Free Energies -1547.680823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5823 -2.6869 0.2480 7.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4216 -144.8729 -161.4334 -12.6177 -1.2214 -2.1055

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