GENERAL INFO

Title: 000024839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 S 1
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: -782.412931388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6104 -2.8371 1.4660 6.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8027 -58.9762 -68.8393 9.5929 -2.6988 -1.9351

JOB |

Energies

Energy Value Units
SCF Done: -782.412967295 Eh
Zero-point correction 0.147973 Eh
Thermal correction to Energy 0.158633 Eh
Thermal correction to Enthalpy 0.159577 Eh
Thermal correction to Gibbs Free Energy 0.111787 Eh
Sum of electronic and zero-point Energies -782.264995 Eh
Sum of electronic and thermal Energies -782.254334 Eh
Sum of electronic and thermal Enthalpies -782.253390 Eh
Sum of electronic and thermal Free Energies -782.301181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7551 2.6378 -1.2623 6.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1301 -57.4808 -68.7657 -8.5279 1.4445 -1.8922

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