GENERAL INFO

Title: 000004077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 O 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1100.39807678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9931 -1.5030 -0.8963 6.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0589 -67.2595 -67.0374 -2.0611 -3.1689 1.5791

JOB |

Energies

Energy Value Units
SCF Done: -1100.39811468 Eh
Zero-point correction 0.072927 Eh
Thermal correction to Energy 0.082057 Eh
Thermal correction to Enthalpy 0.083001 Eh
Thermal correction to Gibbs Free Energy 0.037725 Eh
Sum of electronic and zero-point Energies -1100.325188 Eh
Sum of electronic and thermal Energies -1100.316058 Eh
Sum of electronic and thermal Enthalpies -1100.315114 Eh
Sum of electronic and thermal Free Energies -1100.360390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2928 1.5407 0.3802 7.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3016 -66.4791 -68.0572 3.1638 2.3621 1.2125

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