GENERAL INFO

Title: 000085522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54191
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: -705.263459959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4671 3.2803 -0.0026 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0753 -55.3339 -49.5385 2.8210 -0.0079 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -705.263453661 Eh
Zero-point correction 0.115762 Eh
Thermal correction to Energy 0.125272 Eh
Thermal correction to Enthalpy 0.126216 Eh
Thermal correction to Gibbs Free Energy 0.079183 Eh
Sum of electronic and zero-point Energies -705.147692 Eh
Sum of electronic and thermal Energies -705.138182 Eh
Sum of electronic and thermal Enthalpies -705.137238 Eh
Sum of electronic and thermal Free Energies -705.184271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 -3.2682 0.0010 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9123 -54.9241 -49.5385 -2.3300 0.0047 -0.0036

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