GENERAL INFO

Title: 000105201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86856
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: -1483.20751629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0023 0.2323 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8321 -107.3160 -111.7059 24.6469 0.2283 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -1483.20753073 Eh
Zero-point correction 0.207220 Eh
Thermal correction to Energy 0.226470 Eh
Thermal correction to Enthalpy 0.227414 Eh
Thermal correction to Gibbs Free Energy 0.155385 Eh
Sum of electronic and zero-point Energies -1483.000311 Eh
Sum of electronic and thermal Energies -1482.981061 Eh
Sum of electronic and thermal Enthalpies -1482.980117 Eh
Sum of electronic and thermal Free Energies -1483.052146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0005 -0.2323 0.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7396 -108.4090 -111.6684 -24.9442 -0.0645 0.0070

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