GENERAL INFO

Title: 000105836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.66251955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5812 -2.6790 1.2215 3.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1995 -54.3123 -54.7729 2.3314 2.5821 1.7972

JOB |

Energies

Energy Value Units
SCF Done: -1061.66251377 Eh
Zero-point correction 0.055222 Eh
Thermal correction to Energy 0.063799 Eh
Thermal correction to Enthalpy 0.064744 Eh
Thermal correction to Gibbs Free Energy 0.021274 Eh
Sum of electronic and zero-point Energies -1061.607292 Eh
Sum of electronic and thermal Energies -1061.598714 Eh
Sum of electronic and thermal Enthalpies -1061.597770 Eh
Sum of electronic and thermal Free Energies -1061.641240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4706 2.9005 -0.7703 3.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1156 -55.1463 -54.8562 -2.2249 -1.4045 1.1550

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