GENERAL INFO

Title: 000099909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63136
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: -1483.20120273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.1195 3.9545 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1456 -98.7477 -98.2809 23.9902 -0.9266 0.1019

JOB |

Energies

Energy Value Units
SCF Done: -1483.20118270 Eh
Zero-point correction 0.205628 Eh
Thermal correction to Energy 0.225041 Eh
Thermal correction to Enthalpy 0.225985 Eh
Thermal correction to Gibbs Free Energy 0.154920 Eh
Sum of electronic and zero-point Energies -1482.995555 Eh
Sum of electronic and thermal Energies -1482.976142 Eh
Sum of electronic and thermal Enthalpies -1482.975198 Eh
Sum of electronic and thermal Free Energies -1483.046262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 0.0201 3.9560 3.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2749 -100.6254 -98.4371 24.3769 0.0736 -0.0792

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