GENERAL INFO

Title: 000208883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1979.92982270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4411 -2.5124 1.5544 3.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6006 -154.0159 -157.7931 0.6545 4.5903 5.3034

JOB |

Energies

Energy Value Units
SCF Done: -1979.92975947 Eh
Zero-point correction 0.337341 Eh
Thermal correction to Energy 0.364847 Eh
Thermal correction to Enthalpy 0.365791 Eh
Thermal correction to Gibbs Free Energy 0.274119 Eh
Sum of electronic and zero-point Energies -1979.592419 Eh
Sum of electronic and thermal Energies -1979.564912 Eh
Sum of electronic and thermal Enthalpies -1979.563968 Eh
Sum of electronic and thermal Free Energies -1979.655641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7843 0.4029 2.6040 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4068 -150.7918 -160.8965 4.3922 -3.9077 2.8300

Report data Creative Commons License
This HTML file Creative Commons License