GENERAL INFO

Title: 000099795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 6 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: -1483.21191553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3872 -0.9889 0.0316 1.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5729 -87.2538 -98.6337 -0.9613 14.7764 -0.5720

JOB |

Energies

Energy Value Units
SCF Done: -1483.21196690 Eh
Zero-point correction 0.207341 Eh
Thermal correction to Energy 0.225743 Eh
Thermal correction to Enthalpy 0.226687 Eh
Thermal correction to Gibbs Free Energy 0.161482 Eh
Sum of electronic and zero-point Energies -1483.004626 Eh
Sum of electronic and thermal Energies -1482.986224 Eh
Sum of electronic and thermal Enthalpies -1482.985280 Eh
Sum of electronic and thermal Free Energies -1483.050485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4745 0.9509 -0.0225 1.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6631 -87.5513 -95.9082 5.3525 -11.6947 0.8607

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