GENERAL INFO

Title: 000160765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -705.210494646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1446 0.8563 1.4466 11.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4879 -45.6795 -52.9217 2.7239 -2.3631 1.3503

JOB |

Energies

Energy Value Units
SCF Done: -705.210456310 Eh
Zero-point correction 0.113002 Eh
Thermal correction to Energy 0.122744 Eh
Thermal correction to Enthalpy 0.123689 Eh
Thermal correction to Gibbs Free Energy 0.077560 Eh
Sum of electronic and zero-point Energies -705.097454 Eh
Sum of electronic and thermal Energies -705.087712 Eh
Sum of electronic and thermal Enthalpies -705.086768 Eh
Sum of electronic and thermal Free Energies -705.132896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0529 -1.6080 1.5095 11.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2422 -48.5184 -49.5186 -0.1679 1.8020 3.8611

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