GENERAL INFO

Title: 000143325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75697
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: -743.326568256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2467 0.1272 -3.5724 5.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8570 -50.7678 -54.4117 1.9338 0.7826 2.5088

JOB |

Energies

Energy Value Units
SCF Done: -743.326589850 Eh
Zero-point correction 0.121415 Eh
Thermal correction to Energy 0.130002 Eh
Thermal correction to Enthalpy 0.130946 Eh
Thermal correction to Gibbs Free Energy 0.087653 Eh
Sum of electronic and zero-point Energies -743.205175 Eh
Sum of electronic and thermal Energies -743.196588 Eh
Sum of electronic and thermal Enthalpies -743.195644 Eh
Sum of electronic and thermal Free Energies -743.238937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0631 2.7768 3.7040 5.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2696 -54.4157 -54.0805 7.3540 0.6028 -2.7622

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