GENERAL INFO

Title: 000097439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 8 S 2
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: -2211.47793393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.0563 0.0042 3.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4852 -205.6183 -208.7246 -0.0201 -36.4278 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -2211.47789310 Eh
Zero-point correction 0.432786 Eh
Thermal correction to Energy 0.465718 Eh
Thermal correction to Enthalpy 0.466662 Eh
Thermal correction to Gibbs Free Energy 0.358513 Eh
Sum of electronic and zero-point Energies -2211.045107 Eh
Sum of electronic and thermal Energies -2211.012175 Eh
Sum of electronic and thermal Enthalpies -2211.011231 Eh
Sum of electronic and thermal Free Energies -2211.119380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.0564 0.0045 3.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5585 -205.5687 -206.6506 -0.0126 -39.4926 0.0110

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