GENERAL INFO

Title: 000100899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4 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: -1330.50294584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 -0.3018 -0.2347 0.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3993 -77.3704 -99.5187 -22.8156 1.2852 2.1713

JOB |

Energies

Energy Value Units
SCF Done: -1330.50293510 Eh
Zero-point correction 0.154638 Eh
Thermal correction to Energy 0.169329 Eh
Thermal correction to Enthalpy 0.170274 Eh
Thermal correction to Gibbs Free Energy 0.113373 Eh
Sum of electronic and zero-point Energies -1330.348297 Eh
Sum of electronic and thermal Energies -1330.333606 Eh
Sum of electronic and thermal Enthalpies -1330.332661 Eh
Sum of electronic and thermal Free Energies -1330.389562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 -0.2769 0.2407 0.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2552 -75.5765 -99.4346 21.6739 1.0653 -2.3731

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