GENERAL INFO

Title: 000080056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -554.962814083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.6237 -0.0022 2.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7412 -42.6054 -38.3342 -0.0004 -0.9312 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -554.962820594 Eh
Zero-point correction 0.109128 Eh
Thermal correction to Energy 0.115455 Eh
Thermal correction to Enthalpy 0.116399 Eh
Thermal correction to Gibbs Free Energy 0.079514 Eh
Sum of electronic and zero-point Energies -554.853692 Eh
Sum of electronic and thermal Energies -554.847366 Eh
Sum of electronic and thermal Enthalpies -554.846422 Eh
Sum of electronic and thermal Free Energies -554.883306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6237 -0.0001 2.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7876 -41.2622 -38.2879 0.0004 -0.9689 0.0002

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