GENERAL INFO

Title: 000100725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 5 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: -1329.53908062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7642 3.7560 1.9215 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7546 -89.8420 -88.0841 -3.0983 -12.3675 3.4448

JOB |

Energies

Energy Value Units
SCF Done: -1329.53907628 Eh
Zero-point correction 0.146201 Eh
Thermal correction to Energy 0.161651 Eh
Thermal correction to Enthalpy 0.162595 Eh
Thermal correction to Gibbs Free Energy 0.101624 Eh
Sum of electronic and zero-point Energies -1329.392875 Eh
Sum of electronic and thermal Energies -1329.377425 Eh
Sum of electronic and thermal Enthalpies -1329.376481 Eh
Sum of electronic and thermal Free Energies -1329.437453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7870 2.7953 3.1333 5.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0436 -92.4562 -83.5417 5.0637 -12.4836 -1.5048

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