GENERAL INFO

Title: 000231462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O2S
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: -705.173765246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6688 0.0000 -1.9702 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9955 -41.1321 -49.4086 -0.0005 -0.7167 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -705.173765080 Eh
Zero-point correction 0.117760 Eh
Thermal correction to Energy 0.125232 Eh
Thermal correction to Enthalpy 0.126177 Eh
Thermal correction to Gibbs Free Energy 0.086087 Eh
Sum of electronic and zero-point Energies -705.056005 Eh
Sum of electronic and thermal Energies -705.048533 Eh
Sum of electronic and thermal Enthalpies -705.047589 Eh
Sum of electronic and thermal Free Energies -705.087678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6698 0.0000 1.9683 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7127 -41.1321 -49.6071 0.0000 -0.5483 0.0000

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