GENERAL INFO

Title: 000175842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1442.72060884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6092 -1.6158 -1.9780 5.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6453 -105.5387 -99.9828 -9.5400 6.1945 -0.3267

JOB |

Energies

Energy Value Units
SCF Done: -1442.72070385 Eh
Zero-point correction 0.159577 Eh
Thermal correction to Energy 0.174669 Eh
Thermal correction to Enthalpy 0.175613 Eh
Thermal correction to Gibbs Free Energy 0.117505 Eh
Sum of electronic and zero-point Energies -1442.561127 Eh
Sum of electronic and thermal Energies -1442.546035 Eh
Sum of electronic and thermal Enthalpies -1442.545090 Eh
Sum of electronic and thermal Free Energies -1442.603199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3498 -3.4700 -2.1225 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0562 -93.2299 -100.5651 -14.9539 5.1128 -2.3118

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