GENERAL INFO

Title: 000033055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1216.45002964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5224 2.0490 -0.9992 2.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3686 -78.5952 -75.4293 -13.2251 4.8836 4.2356

JOB |

Energies

Energy Value Units
SCF Done: -1216.45002263 Eh
Zero-point correction 0.127397 Eh
Thermal correction to Energy 0.139713 Eh
Thermal correction to Enthalpy 0.140657 Eh
Thermal correction to Gibbs Free Energy 0.085920 Eh
Sum of electronic and zero-point Energies -1216.322626 Eh
Sum of electronic and thermal Energies -1216.310310 Eh
Sum of electronic and thermal Enthalpies -1216.309366 Eh
Sum of electronic and thermal Free Energies -1216.364102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2668 -2.3228 0.0623 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4113 -83.8134 -72.8346 11.3034 0.0183 -0.1023

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