GENERAL INFO

Title: 000070941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -743.154003467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5087 -1.4306 0.0009 6.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7291 -48.1791 -63.6195 5.0907 0.0001 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -743.154004595 Eh
Zero-point correction 0.120556 Eh
Thermal correction to Energy 0.128681 Eh
Thermal correction to Enthalpy 0.129625 Eh
Thermal correction to Gibbs Free Energy 0.088093 Eh
Sum of electronic and zero-point Energies -743.033449 Eh
Sum of electronic and thermal Energies -743.025324 Eh
Sum of electronic and thermal Enthalpies -743.024379 Eh
Sum of electronic and thermal Free Energies -743.065911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5137 1.4076 -0.0009 6.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3213 -48.0160 -63.6196 -4.4734 -0.0001 0.0011

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